200804-28-0 (C35H36ClNO4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=C(C=CC(=C1)O)CC[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(2,41)30-20-29(38)14-9-24(30)10-15-32(42-22-35(16-17-35)21-33(39)40)26-5-3-4-23(18-26)6-12-28-13-8-25-7-11-27(36)19-31(25)37-28/h3-9,11-14,18-20,32,38,41H,10,15-17,21-22H2,1-2H3,(H,39,40)/b12-6+/t32-/m1/s1

InChIKey

OUCJSWWLSUSPOP-OZBDQGCQSA-N

Compound name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[4-hydroxy-2-(2-hydroxypropan-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]+	602.212676	229.0
[M+Na]+	624.194618	233.6
[M-H]-	600.198124	235.4
[M+NH4]+	619.239223	227.8
[M+K]+	640.168558	225.7
[M+H-H2O]+	584.202660	220.8
[M+HCOO]-	646.203601	230.9
[M+CH3COO]-	660.219251	252.0
[M+Na-2H]-	622.180066	227.9
[M]+	601.20485142	236.7
[M]-	601.20594858	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.212676

229.0

[M+Na]+

624.194618

233.6

[M-H]-

600.198124

235.4

[M+NH4]+

619.239223

227.8

[M+K]+

640.168558

225.7

[M+H-H2O]+

584.202660

220.8

[M+HCOO]-

646.203601

230.9

[M+CH3COO]-

660.219251

252.0

[M+Na-2H]-

622.180066

227.9

[M]+

601.20485142

236.7

[M]-

601.20594858

236.7

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

200804-28-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe