PubChemLite - Chembl189744 (C28H33N3O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCCC5

InChI

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

InChIKey

VNBCCYFAHNMDDY-UHFFFAOYSA-N

Compound name

3-cyclohexyl-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]+	460.25948	214.1
[M+Na]+	482.24142	216.3
[M-H]-	458.24492	220.8
[M+NH4]+	477.28602	219.0
[M+K]+	498.21536	209.3
[M+H-H2O]+	442.24946	201.3
[M+HCOO]-	504.25040	222.5
[M+CH3COO]-	518.26605	219.0
[M+Na-2H]-	480.22687	208.2
[M]+	459.25165	207.9
[M]-	459.25275	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.25948

214.1

[M+Na]+

482.24142

216.3

[M-H]-

458.24492

220.8

[M+NH4]+

477.28602

219.0

[M+K]+

498.21536

209.3

[M+H-H2O]+

442.24946

201.3

[M+HCOO]-

504.25040

222.5

[M+CH3COO]-

518.26605

219.0

[M+Na-2H]-

480.22687

208.2

[M]+

459.25165

207.9

[M]-

459.25275

207.9

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

Chembl189744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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