ACCESSION: MSBNK-EPA-ENTACT_AGILENT002266
RECORD_TITLE: Aplaviroc; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Aplaviroc
CH$NAME: DTXSID1047316
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₄₃N₃O₆
CH$EXACT_MASS: 577.3151861277
CH$SMILES: CCCCN1C(=O)C(NC(=O)C21CCN(CC1C=CC(=CC=1)OC1=CC=C(C=C1)C(O)=O)CC2)C(O)C1CCCCC1
CH$IUPAC: InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)
CH$LINK: CAS 461443-59-4
CH$LINK: INCHIKEY GWNOTCOIYUNTQP-UHFFFAOYSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 578.3224625794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0090000000-b9088b7fb6503a429109
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  155.085527 1.625007 16
  227.070271 100.000001 999
  227.127786 3.426926 34
  227.151595 2.036416 20
//