PubChemLite - Schembl4135040 (C33H27N3O3)

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=CC7=CC=CC=C76)O

InChI

InChI=1S/C33H27N3O3/c37-30-17-13-20-6-4-5-9-25(20)31(30)27-15-10-21-18-22(11-14-26(21)34-27)32-35-28-19-23(33(38)39)12-16-29(28)36(32)24-7-2-1-3-8-24/h4-6,9-19,24,37H,1-3,7-8H2,(H,38,39)

InChIKey

HHBMIXIRBSLWRT-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-hydroxynaphthalen-1-yl)quinolin-6-yl]benzimidazole-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]+	514.21254	225.0
[M+Na]+	536.19448	231.8
[M-H]-	512.19798	233.8
[M+NH4]+	531.23908	228.8
[M+K]+	552.16842	222.2
[M+H-H2O]+	496.20252	210.8
[M+HCOO]-	558.20346	234.9
[M+CH3COO]-	572.21911	230.3
[M+Na-2H]-	534.17993	224.9
[M]+	513.20471	223.1
[M]-	513.20581	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.21254

225.0

[M+Na]+

536.19448

231.8

[M-H]-

512.19798

233.8

[M+NH4]+

531.23908

228.8

[M+K]+

552.16842

222.2

[M+H-H2O]+

496.20252

210.8

[M+HCOO]-

558.20346

234.9

[M+CH3COO]-

572.21911

230.3

[M+Na-2H]-

534.17993

224.9

[M]+

513.20471

223.1

[M]-

513.20581

223.1

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

Schembl4135040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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