PubChemLite - Schembl4125098 (C36H29ClN4O2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O)C8=C1C=CC(=C8)Cl

InChI

InChI=1S/C36H29ClN4O2/c1-40-32-14-9-22(18-27(32)28-20-25(37)11-16-33(28)40)30-12-7-21-17-23(8-13-29(21)38-30)35-39-31-19-24(36(42)43)10-15-34(31)41(35)26-5-3-2-4-6-26/h7-20,26H,2-6H2,1H3,(H,42,43)

InChIKey

QJPIXLWGFCYGRD-UHFFFAOYSA-N

Compound name

2-[2-(6-chloro-9-methylcarbazol-3-yl)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]+	585.20518	242.0
[M+Na]+	607.18712	251.8
[M-H]-	583.19062	252.5
[M+NH4]+	602.23172	246.4
[M+K]+	623.16106	240.9
[M+H-H2O]+	567.19516	227.6
[M+HCOO]-	629.19610	248.1
[M+CH3COO]-	643.21175	247.2
[M+Na-2H]-	605.17257	237.9
[M]+	584.19735	246.1
[M]-	584.19845	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.20518

242.0

[M+Na]+

607.18712

251.8

[M-H]-

583.19062

252.5

[M+NH4]+

602.23172

246.4

[M+K]+

623.16106

240.9

[M+H-H2O]+

567.19516

227.6

[M+HCOO]-

629.19610

248.1

[M+CH3COO]-

643.21175

247.2

[M+Na-2H]-

605.17257

237.9

[M]+

584.19735

246.1

[M]-

584.19845

246.1

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

Schembl4125098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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