PubChemLite - Schembl13905179 (C32H24ClN3O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=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/C32H24ClN3O3/c1-3-36-30-15-8-22(32(37)38)17-29(30)35-31(36)21-7-13-27-20(16-21)6-14-28(34-27)26-18-24(39-2)11-12-25(26)19-4-9-23(33)10-5-19/h4-18H,3H2,1-2H3,(H,37,38)

InChIKey

LKERBKSXLOUDRN-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-ethylbenzimidazole-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]+	534.15791	233.4
[M+Na]+	556.13985	243.7
[M-H]-	532.14335	243.3
[M+NH4]+	551.18445	237.8
[M+K]+	572.11379	234.1
[M+H-H2O]+	516.14789	219.6
[M+HCOO]-	578.14883	243.9
[M+CH3COO]-	592.16448	240.2
[M+Na-2H]-	554.12530	231.9
[M]+	533.15008	240.0
[M]-	533.15118	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.15791

233.4

[M+Na]+

556.13985

243.7

[M-H]-

532.14335

243.3

[M+NH4]+

551.18445

237.8

[M+K]+

572.11379

234.1

[M+H-H2O]+

516.14789

219.6

[M+HCOO]-

578.14883

243.9

[M+CH3COO]-

592.16448

240.2

[M+Na-2H]-

554.12530

231.9

[M]+

533.15008

240.0

[M]-

533.15118

240.0

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

Schembl13905179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe