PubChemLite - 918972-54-0 (C35H34ClNO2S)

Structural Information

Molecular Formula

SMILES

CC(=C)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

InChI

InChI=1S/C35H34ClNO2S/c1-24(2)31-9-4-3-7-26(31)13-17-33(40-23-35(18-19-35)22-34(38)39)28-8-5-6-25(20-28)10-15-30-16-12-27-11-14-29(36)21-32(27)37-30/h3-12,14-16,20-21,33H,1,13,17-19,22-23H2,2H3,(H,38,39)/b15-10+/t33-/m1/s1

InChIKey

LLGQICNFACCGPR-LDXVMNHOSA-N

Compound name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-en-2-ylphenyl)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]+	568.20718	225.7
[M+Na]+	590.18912	230.8
[M-H]-	566.19262	234.1
[M+NH4]+	585.23372	226.7
[M+K]+	606.16306	221.9
[M+H-H2O]+	550.19716	216.0
[M+HCOO]-	612.19810	230.8
[M+CH3COO]-	626.21375	230.4
[M+Na-2H]-	588.17457	222.5
[M]+	567.19935	232.5
[M]-	567.20045	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.20718

225.7

[M+Na]+

590.18912

230.8

[M-H]-

566.19262

234.1

[M+NH4]+

585.23372

226.7

[M+K]+

606.16306

221.9

[M+H-H2O]+

550.19716

216.0

[M+HCOO]-

612.19810

230.8

[M+CH3COO]-

626.21375

230.4

[M+Na-2H]-

588.17457

222.5

[M]+

567.19935

232.5

[M]-

567.20045

232.5

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

918972-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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