PubChemLite - Schembl13904845 (C35H29ClN4O2)

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)N)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C35H29ClN4O2/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,1-5,37H2,(H,41,42)

InChIKey

YXMQXPIQDBXJLV-UHFFFAOYSA-N

Compound name

2-[2-[5-amino-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]+	573.20518	239.4
[M+Na]+	595.18712	245.9
[M-H]-	571.19062	250.3
[M+NH4]+	590.23172	240.9
[M+K]+	611.16106	235.3
[M+H-H2O]+	555.19516	224.4
[M+HCOO]-	617.19610	246.1
[M+CH3COO]-	631.21175	243.7
[M+Na-2H]-	593.17257	236.0
[M]+	572.19735	237.8
[M]-	572.19845	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.20518

239.4

[M+Na]+

595.18712

245.9

[M-H]-

571.19062

250.3

[M+NH4]+

590.23172

240.9

[M+K]+

611.16106

235.3

[M+H-H2O]+

555.19516

224.4

[M+HCOO]-

617.19610

246.1

[M+CH3COO]-

631.21175

243.7

[M+Na-2H]-

593.17257

236.0

[M]+

572.19735

237.8

[M]-

572.19845

237.8

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

Schembl13904845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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