PubChemLite - Schembl4123238 (C33H27N3O2)

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=CC7=CC=CC=C76

InChI

InChI=1S/C33H27N3O2/c37-33(38)24-15-18-31-30(20-24)35-32(36(31)25-9-2-1-3-10-25)23-14-16-28-22(19-23)13-17-29(34-28)27-12-6-8-21-7-4-5-11-26(21)27/h4-8,11-20,25H,1-3,9-10H2,(H,37,38)

InChIKey

BFFWFDUCNNHBLM-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(2-naphthalen-1-ylquinolin-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]+	498.21761	222.6
[M+Na]+	520.19955	229.2
[M-H]-	496.20305	232.0
[M+NH4]+	515.24415	227.4
[M+K]+	536.17349	219.2
[M+H-H2O]+	480.20759	207.8
[M+HCOO]-	542.20853	233.8
[M+CH3COO]-	556.22418	228.2
[M+Na-2H]-	518.18500	223.0
[M]+	497.20978	220.4
[M]-	497.21088	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.21761

222.6

[M+Na]+

520.19955

229.2

[M-H]-

496.20305

232.0

[M+NH4]+

515.24415

227.4

[M+K]+

536.17349

219.2

[M+H-H2O]+

480.20759

207.8

[M+HCOO]-

542.20853

233.8

[M+CH3COO]-

556.22418

228.2

[M+Na-2H]-

518.18500

223.0

[M]+

497.20978

220.4

[M]-

497.21088

220.4

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

Schembl4123238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe