PubChemLite - Schembl13905160 (C33H24ClN3O3)

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(N5C7CC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C33H24ClN3O3/c1-40-25-11-12-26(19-2-7-23(34)8-3-19)27(18-25)29-14-4-20-16-21(5-13-28(20)35-29)32-36-30-17-22(33(38)39)6-15-31(30)37(32)24-9-10-24/h2-8,11-18,24H,9-10H2,1H3,(H,38,39)

InChIKey

OQBZZXCNXRQACC-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclopropylbenzimidazole-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]+	546.15791	232.0
[M+Na]+	568.13985	242.9
[M-H]-	544.14335	243.8
[M+NH4]+	563.18445	231.5
[M+K]+	584.11379	232.9
[M+H-H2O]+	528.14789	219.6
[M+HCOO]-	590.14883	243.1
[M+CH3COO]-	604.16448	238.2
[M+Na-2H]-	566.12530	230.1
[M]+	545.15008	239.1
[M]-	545.15118	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.15791

232.0

[M+Na]+

568.13985

242.9

[M-H]-

544.14335

243.8

[M+NH4]+

563.18445

231.5

[M+K]+

584.11379

232.9

[M+H-H2O]+

528.14789

219.6

[M+HCOO]-

590.14883

243.1

[M+CH3COO]-

604.16448

238.2

[M+Na-2H]-

566.12530

230.1

[M]+

545.15008

239.1

[M]-

545.15118

239.1

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

Schembl13905160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe