PubChemLite - 1h-indole-6-carboxylic acid, 3-cyclopentyl-1-[2-[3-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl]-2-phenyl- (C28H33N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(C1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCC5

InChI

InChI=1S/C28H33N3O3/c1-29(2)22-14-15-30(17-22)25(32)18-31-24-16-21(28(33)34)12-13-23(24)26(19-8-6-7-9-19)27(31)20-10-4-3-5-11-20/h3-5,10-13,16,19,22H,6-9,14-15,17-18H2,1-2H3,(H,33,34)

InChIKey

QXRYEIUKFMCKNE-UHFFFAOYSA-N

Compound name

3-cyclopentyl-1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylindole-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]+	460.25948	211.7
[M+Na]+	482.24142	214.6
[M-H]-	458.24492	223.4
[M+NH4]+	477.28602	222.7
[M+K]+	498.21536	210.3
[M+H-H2O]+	442.24946	202.7
[M+HCOO]-	504.25040	228.0
[M+CH3COO]-	518.26605	219.3
[M+Na-2H]-	480.22687	202.7
[M]+	459.25165	210.9
[M]-	459.25275	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.25948

211.7

[M+Na]+

482.24142

214.6

[M-H]-

458.24492

223.4

[M+NH4]+

477.28602

222.7

[M+K]+

498.21536

210.3

[M+H-H2O]+

442.24946

202.7

[M+HCOO]-

504.25040

228.0

[M+CH3COO]-

518.26605

219.3

[M+Na-2H]-

480.22687

202.7

[M]+

459.25165

210.9

[M]-

459.25275

210.9

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, 3-cyclopentyl-1-[2-[3-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl]-2-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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