PubChemLite - 186352-97-6 (C35H36ClNO4S)

Structural Information

Molecular Formula

SMILES

CC(CO)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

InChI

InChI=1S/C35H36ClNO4S/c1-34(41,22-38)30-8-3-2-6-25(30)12-16-32(42-23-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,32,38,41H,12,16-18,21-23H2,1H3,(H,39,40)/b14-9+/t32-,34?/m1/s1

InChIKey

UFQIEVSCRCMNLW-SHISVWIYSA-N

Compound name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1,2-dihydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	602.21268	228.7
[M+Na]+	624.19462	232.6
[M-H]-	600.19812	234.8
[M+NH4]+	619.23922	227.2
[M+K]+	640.16856	224.7
[M+H-H2O]+	584.20266	220.3
[M+HCOO]-	646.20360	230.7
[M+CH3COO]-	660.21925	250.7
[M+Na-2H]-	622.18007	228.2
[M]+	601.20485	235.9
[M]-	601.20595	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.21268

228.7

[M+Na]+

624.19462

232.6

[M-H]-

600.19812

234.8

[M+NH4]+

619.23922

227.2

[M+K]+

640.16856

224.7

[M+H-H2O]+

584.20266

220.3

[M+HCOO]-

646.20360

230.7

[M+CH3COO]-

660.21925

250.7

[M+Na-2H]-

622.18007

228.2

[M]+

601.20485

235.9

[M]-

601.20595

235.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

186352-97-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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