PubChemLite - Schembl13904818 (C37H26ClN3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5CC7=CC=CC=C7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H26ClN3O3/c1-44-29-14-15-30(24-7-12-28(38)13-8-24)31(21-29)33-17-9-25-19-26(10-16-32(25)39-33)36-40-34-20-27(37(42)43)11-18-35(34)41(36)22-23-5-3-2-4-6-23/h2-21H,22H2,1H3,(H,42,43)

InChIKey

DJJCGMLRAHIQCC-UHFFFAOYSA-N

Compound name

1-benzyl-2-[2-[2-(4-chlorophenyl)-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]+	596.17354	247.8
[M+Na]+	618.15548	256.4
[M-H]-	594.15898	259.9
[M+NH4]+	613.20008	248.7
[M+K]+	634.12942	246.3
[M+H-H2O]+	578.16352	231.9
[M+HCOO]-	640.16446	257.2
[M+CH3COO]-	654.18011	252.9
[M+Na-2H]-	616.14093	245.8
[M]+	595.16571	252.8
[M]-	595.16681	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.17354

247.8

[M+Na]+

618.15548

256.4

[M-H]-

594.15898

259.9

[M+NH4]+

613.20008

248.7

[M+K]+

634.12942

246.3

[M+H-H2O]+

578.16352

231.9

[M+HCOO]-

640.16446

257.2

[M+CH3COO]-

654.18011

252.9

[M+Na-2H]-

616.14093

245.8

[M]+

595.16571

252.8

[M]-

595.16681

252.8

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

Schembl13904818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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