PubChemLite - Schembl13905162 (C35H28ClN3O3)

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(N5C7CCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C35H28ClN3O3/c1-42-27-13-14-28(21-6-11-25(36)12-7-21)29(20-27)31-16-8-22-18-23(9-15-30(22)37-31)34-38-32-19-24(35(40)41)10-17-33(32)39(34)26-4-2-3-5-26/h6-20,26H,2-5H2,1H3,(H,40,41)

InChIKey

DEDVMQFGUFKREG-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclopentylbenzimidazole-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]+	574.18923	240.0
[M+Na]+	596.17117	247.8
[M-H]-	572.17467	252.7
[M+NH4]+	591.21577	244.0
[M+K]+	612.14511	238.4
[M+H-H2O]+	556.17921	226.4
[M+HCOO]-	618.18015	248.8
[M+CH3COO]-	632.19580	245.7
[M+Na-2H]-	594.15662	233.9
[M]+	573.18140	243.3
[M]-	573.18250	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.18923

240.0

[M+Na]+

596.17117

247.8

[M-H]-

572.17467

252.7

[M+NH4]+

591.21577

244.0

[M+K]+

612.14511

238.4

[M+H-H2O]+

556.17921

226.4

[M+HCOO]-

618.18015

248.8

[M+CH3COO]-

632.19580

245.7

[M+Na-2H]-

594.15662

233.9

[M]+

573.18140

243.3

[M]-

573.18250

243.3

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

Schembl13905162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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