PubChemLite - Schembl13905158 (C33H26ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=C(C=C(C=C2)C(=O)O)N=C1C3=CC4=C(C=C3)N=C(C=C4)C5=C(C=CC(=C5)OC)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H26ClN3O3/c1-19(2)37-31-15-8-23(33(38)39)17-30(31)36-32(37)22-7-13-28-21(16-22)6-14-29(35-28)27-18-25(40-3)11-12-26(27)20-4-9-24(34)10-5-20/h4-19H,1-3H3,(H,38,39)

InChIKey

WXWRIUDDCACZLA-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-propan-2-ylbenzimidazole-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]+	548.17354	236.1
[M+Na]+	570.15548	245.5
[M-H]-	546.15898	246.1
[M+NH4]+	565.20008	239.9
[M+K]+	586.12942	236.5
[M+H-H2O]+	530.16352	222.6
[M+HCOO]-	592.16446	245.4
[M+CH3COO]-	606.18011	242.5
[M+Na-2H]-	568.14093	233.4
[M]+	547.16571	242.7
[M]-	547.16681	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.17354

236.1

[M+Na]+

570.15548

245.5

[M-H]-

546.15898

246.1

[M+NH4]+

565.20008

239.9

[M+K]+

586.12942

236.5

[M+H-H2O]+

530.16352

222.6

[M+HCOO]-

592.16446

245.4

[M+CH3COO]-

606.18011

242.5

[M+Na-2H]-

568.14093

233.4

[M]+

547.16571

242.7

[M]-

547.16681

242.7

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

Schembl13905158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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