213380-27-9 (C35H34ClNO5S)

Structural Information

Molecular Formula

SMILES

CC(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)(C(=O)O)O

InChI

InChI=1S/C35H34ClNO5S/c1-34(42,33(40)41)29-8-3-2-6-24(29)12-16-31(43-22-35(17-18-35)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(36)20-30(25)37-28/h2-11,13-15,19-20,31,42H,12,16-18,21-22H2,1H3,(H,38,39)(H,40,41)/b14-9+/t31-,34?/m1/s1

InChIKey

FJSYYPGNUBZDIM-VZLZVWCJSA-N

Compound name

2-[2-[(3R)-3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic 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]+	616.191906	229.6
[M+Na]+	638.173848	233.0
[M-H]-	614.177354	235.8
[M+NH4]+	633.218453	227.3
[M+K]+	654.147788	226.0
[M+H-H2O]+	598.181890	221.7
[M+HCOO]-	660.182831	231.0
[M+CH3COO]-	674.198481	253.0
[M+Na-2H]-	636.159296	228.9
[M]+	615.18408142	237.2
[M]-	615.18517858	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.191906

229.6

[M+Na]+

638.173848

233.0

[M-H]-

614.177354

235.8

[M+NH4]+

633.218453

227.3

[M+K]+

654.147788

226.0

[M+H-H2O]+

598.181890

221.7

[M+HCOO]-

660.182831

231.0

[M+CH3COO]-

674.198481

253.0

[M+Na-2H]-

636.159296

228.9

[M]+

615.18408142

237.2

[M]-

615.18517858

237.2

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

213380-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe