PubChemLite - Schembl4125330 (C29H25N3O3)

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=CC(=CC=C6)O

InChI

InChI=1S/C29H25N3O3/c33-23-8-4-5-18(16-23)24-12-9-19-15-20(10-13-25(19)30-24)28-31-26-17-21(29(34)35)11-14-27(26)32(28)22-6-2-1-3-7-22/h4-5,8-17,22,33H,1-3,6-7H2,(H,34,35)

InChIKey

IMIJNLMRPIXNRD-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(3-hydroxyphenyl)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]+	464.19688	212.7
[M+Na]+	486.17882	218.9
[M-H]-	462.18232	220.5
[M+NH4]+	481.22342	217.9
[M+K]+	502.15276	210.1
[M+H-H2O]+	446.18686	199.7
[M+HCOO]-	508.18780	223.6
[M+CH3COO]-	522.20345	218.8
[M+Na-2H]-	484.16427	211.9
[M]+	463.18905	209.6
[M]-	463.19015	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.19688

212.7

[M+Na]+

486.17882

218.9

[M-H]-

462.18232

220.5

[M+NH4]+

481.22342

217.9

[M+K]+

502.15276

210.1

[M+H-H2O]+

446.18686

199.7

[M+HCOO]-

508.18780

223.6

[M+CH3COO]-

522.20345

218.8

[M+Na-2H]-

484.16427

211.9

[M]+

463.18905

209.6

[M]-

463.19015

209.6

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

Schembl4125330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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