PubChemLite - Schembl13904837 (C35H27Cl2N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)Cl)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C35H27Cl2N3O2/c36-25-11-6-21(7-12-25)28-14-13-26(37)20-29(28)31-16-8-22-18-23(9-15-30(22)38-31)34-39-32-19-24(35(41)42)10-17-33(32)40(34)27-4-2-1-3-5-27/h6-20,27H,1-5H2,(H,41,42)

InChIKey

YGFLSZNWUSUAHI-UHFFFAOYSA-N

Compound name

2-[2-[5-chloro-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic 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]+	592.15528	242.5
[M+Na]+	614.13722	250.2
[M-H]-	590.14072	252.7
[M+NH4]+	609.18182	244.3
[M+K]+	630.11116	239.4
[M+H-H2O]+	574.14526	227.0
[M+HCOO]-	636.14620	243.9
[M+CH3COO]-	650.16185	246.6
[M+Na-2H]-	612.12267	237.9
[M]+	591.14745	243.8
[M]-	591.14855	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.15528

242.5

[M+Na]+

614.13722

250.2

[M-H]-

590.14072

252.7

[M+NH4]+

609.18182

244.3

[M+K]+

630.11116

239.4

[M+H-H2O]+

574.14526

227.0

[M+HCOO]-

636.14620

243.9

[M+CH3COO]-

650.16185

246.6

[M+Na-2H]-

612.12267

237.9

[M]+

591.14745

243.8

[M]-

591.14855

243.8

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

Schembl13904837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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