PubChemLite - Schembl4132276 (C31H25N3O4)

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=CC7=C(O6)C(=CC=C7)O

InChI

InChI=1S/C31H25N3O4/c35-27-8-4-5-19-17-28(38-29(19)27)24-13-9-18-15-20(10-12-23(18)32-24)30-33-25-16-21(31(36)37)11-14-26(25)34(30)22-6-2-1-3-7-22/h4-5,8-17,22,35H,1-3,6-7H2,(H,36,37)

InChIKey

BFZQBZXSEXCYGX-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(7-hydroxy-1-benzofuran-2-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]+	504.19178	217.7
[M+Na]+	526.17372	225.5
[M-H]-	502.17722	228.5
[M+NH4]+	521.21832	223.0
[M+K]+	542.14766	218.6
[M+H-H2O]+	486.18176	206.3
[M+HCOO]-	548.18270	229.0
[M+CH3COO]-	562.19835	224.6
[M+Na-2H]-	524.15917	215.6
[M]+	503.18395	218.8
[M]-	503.18505	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.19178

217.7

[M+Na]+

526.17372

225.5

[M-H]-

502.17722

228.5

[M+NH4]+

521.21832

223.0

[M+K]+

542.14766

218.6

[M+H-H2O]+

486.18176

206.3

[M+HCOO]-

548.18270

229.0

[M+CH3COO]-

562.19835

224.6

[M+Na-2H]-

524.15917

215.6

[M]+

503.18395

218.8

[M]-

503.18505

218.8

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

Schembl4132276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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