PubChemLite - 1h-indole-6-carboxylic acid, 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[3-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl]- (C29H34ClN3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(C1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=C(C=C4)Cl)C5CCCCC5

InChI

InChI=1S/C29H34ClN3O3/c1-31(2)23-14-15-32(17-23)26(34)18-33-25-16-21(29(35)36)10-13-24(25)27(19-6-4-3-5-7-19)28(33)20-8-11-22(30)12-9-20/h8-13,16,19,23H,3-7,14-15,17-18H2,1-2H3,(H,35,36)

InChIKey

IWSGFTRLIWXTHD-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-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]+	508.23616	224.7
[M+Na]+	530.21810	228.2
[M-H]-	506.22160	235.1
[M+NH4]+	525.26270	232.8
[M+K]+	546.19204	221.8
[M+H-H2O]+	490.22614	214.4
[M+HCOO]-	552.22708	233.6
[M+CH3COO]-	566.24273	230.8
[M+Na-2H]-	528.20355	215.6
[M]+	507.22833	224.6
[M]-	507.22943	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.23616

224.7

[M+Na]+

530.21810

228.2

[M-H]-

506.22160

235.1

[M+NH4]+

525.26270

232.8

[M+K]+

546.19204

221.8

[M+H-H2O]+

490.22614

214.4

[M+HCOO]-

552.22708

233.6

[M+CH3COO]-

566.24273

230.8

[M+Na-2H]-

528.20355

215.6

[M]+

507.22833

224.6

[M]-

507.22943

224.6

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

1h-indole-6-carboxylic acid, 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[3-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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