PubChemLite - Schembl13904813 (C38H35N3O3)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2=C(C=C(C=C2)OC)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C38H35N3O3/c1-3-24-9-11-25(12-10-24)31-17-16-30(44-2)23-32(31)34-19-13-26-21-27(14-18-33(26)39-34)37-40-35-22-28(38(42)43)15-20-36(35)41(37)29-7-5-4-6-8-29/h9-23,29H,3-8H2,1-2H3,(H,42,43)

InChIKey

DQAFEIRASMXMJE-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(4-ethylphenyl)-5-methoxyphenyl]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]+	582.27508	247.2
[M+Na]+	604.25702	251.7
[M-H]-	580.26052	258.2
[M+NH4]+	599.30162	247.4
[M+K]+	620.23096	242.4
[M+H-H2O]+	564.26506	231.0
[M+HCOO]-	626.26600	256.6
[M+CH3COO]-	640.28165	250.7
[M+Na-2H]-	602.24247	242.2
[M]+	581.26725	245.7
[M]-	581.26835	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.27508

247.2

[M+Na]+

604.25702

251.7

[M-H]-

580.26052

258.2

[M+NH4]+

599.30162

247.4

[M+K]+

620.23096

242.4

[M+H-H2O]+

564.26506

231.0

[M+HCOO]-

626.26600

256.6

[M+CH3COO]-

640.28165

250.7

[M+Na-2H]-

602.24247

242.2

[M]+

581.26725

245.7

[M]-

581.26835

245.7

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

Schembl13904813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe