PubChemLite - Chembl372433 (C31H38ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1CCCC(C1)CN(C)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=C(C=C4)Cl)C5CCCCC5

InChI

InChI=1S/C31H38ClN3O3/c1-33-16-6-7-21(18-33)19-34(2)28(36)20-35-27-17-24(31(37)38)12-15-26(27)29(22-8-4-3-5-9-22)30(35)23-10-13-25(32)14-11-23/h10-15,17,21-22H,3-9,16,18-20H2,1-2H3,(H,37,38)

InChIKey

HUIRYPIBXDIZJQ-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-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]+	536.26748	231.9
[M+Na]+	558.24942	233.6
[M-H]-	534.25292	240.8
[M+NH4]+	553.29402	236.6
[M+K]+	574.22336	226.8
[M+H-H2O]+	518.25746	219.9
[M+HCOO]-	580.25840	237.6
[M+CH3COO]-	594.27405	236.3
[M+Na-2H]-	556.23487	223.8
[M]+	535.25965	229.9
[M]-	535.26075	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.26748

231.9

[M+Na]+

558.24942

233.6

[M-H]-

534.25292

240.8

[M+NH4]+

553.29402

236.6

[M+K]+

574.22336

226.8

[M+H-H2O]+

518.25746

219.9

[M+HCOO]-

580.25840

237.6

[M+CH3COO]-

594.27405

236.3

[M+Na-2H]-

556.23487

223.8

[M]+

535.25965

229.9

[M]-

535.26075

229.9

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

Chembl372433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe