PubChemLite - Chembl189534 (C27H31N3O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCC5

InChI

InChI=1S/C27H31N3O3/c1-28-13-15-29(16-14-28)24(31)18-30-23-17-21(27(32)33)11-12-22(23)25(19-7-5-6-8-19)26(30)20-9-3-2-4-10-20/h2-4,9-12,17,19H,5-8,13-16,18H2,1H3,(H,32,33)

InChIKey

KLCMBNUGKRFXJK-UHFFFAOYSA-N

Compound name

3-cyclopentyl-1-[2-(4-methylpiperazin-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]+	446.24382	209.3
[M+Na]+	468.22576	212.8
[M-H]-	444.22926	217.3
[M+NH4]+	463.27036	217.0
[M+K]+	484.19970	206.3
[M+H-H2O]+	428.23380	198.2
[M+HCOO]-	490.23474	220.6
[M+CH3COO]-	504.25039	215.7
[M+Na-2H]-	466.21121	201.9
[M]+	445.23599	205.4
[M]-	445.23709	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.24382

209.3

[M+Na]+

468.22576

212.8

[M-H]-

444.22926

217.3

[M+NH4]+

463.27036

217.0

[M+K]+

484.19970

206.3

[M+H-H2O]+

428.23380

198.2

[M+HCOO]-

490.23474

220.6

[M+CH3COO]-

504.25039

215.7

[M+Na-2H]-

466.21121

201.9

[M]+

445.23599

205.4

[M]-

445.23709

205.4

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

Chembl189534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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