PubChemLite - 1h-indole-5-carboxylic acid, 3-cyclohexyl-1-[2-[3-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl]-2-phenyl- (C29H35N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H35N3O3/c1-30(2)23-15-16-31(18-23)26(33)19-32-25-14-13-22(29(34)35)17-24(25)27(20-9-5-3-6-10-20)28(32)21-11-7-4-8-12-21/h4,7-8,11-14,17,20,23H,3,5-6,9-10,15-16,18-19H2,1-2H3,(H,34,35)

InChIKey

FBZUTFDPQHOQHI-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylindole-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]+	474.27513	215.8
[M+Na]+	496.25707	217.6
[M-H]-	472.26057	226.1
[M+NH4]+	491.30167	224.0
[M+K]+	512.23101	212.5
[M+H-H2O]+	456.26511	205.1
[M+HCOO]-	518.26605	229.3
[M+CH3COO]-	532.28170	222.1
[M+Na-2H]-	494.24252	208.0
[M]+	473.26730	212.7
[M]-	473.26840	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.27513

215.8

[M+Na]+

496.25707

217.6

[M-H]-

472.26057

226.1

[M+NH4]+

491.30167

224.0

[M+K]+

512.23101

212.5

[M+H-H2O]+

456.26511

205.1

[M+HCOO]-

518.26605

229.3

[M+CH3COO]-

532.28170

222.1

[M+Na-2H]-

494.24252

208.0

[M]+

473.26730

212.7

[M]-

473.26840

212.7

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

1h-indole-5-carboxylic acid, 3-cyclohexyl-1-[2-[3-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl]-2-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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