PubChemLite - Schembl13904637 (C42H41ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)OCCCN7CCCC7)C8=CC=C(C=C8)Cl

InChI

InChI=1S/C42H41ClN4O3/c43-32-14-9-28(10-15-32)35-17-16-34(50-24-6-23-46-21-4-5-22-46)27-36(35)38-19-11-29-25-30(12-18-37(29)44-38)41-45-39-26-31(42(48)49)13-20-40(39)47(41)33-7-2-1-3-8-33/h9-20,25-27,33H,1-8,21-24H2,(H,48,49)

InChIKey

BBJFPPYXWHVRNS-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-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]+	685.29402	261.8
[M+Na]+	707.27596	263.9
[M-H]-	683.27946	273.6
[M+NH4]+	702.32056	258.7
[M+K]+	723.24990	253.9
[M+H-H2O]+	667.28400	244.9
[M+HCOO]-	729.28494	263.5
[M+CH3COO]-	743.30059	262.9
[M+Na-2H]-	705.26141	251.5
[M]+	684.28619	260.4
[M]-	684.28729	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.29402

261.8

[M+Na]+

707.27596

263.9

[M-H]-

683.27946

273.6

[M+NH4]+

702.32056

258.7

[M+K]+

723.24990

253.9

[M+H-H2O]+

667.28400

244.9

[M+HCOO]-

729.28494

263.5

[M+CH3COO]-

743.30059

262.9

[M+Na-2H]-

705.26141

251.5

[M]+

684.28619

260.4

[M]-

684.28729

260.4

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

Schembl13904637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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