PubChemLite - Chembl190146 (C28H32ClN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H32ClN3O3/c1-30-13-15-31(16-14-30)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)

InChIKey

LPHHBWPOGXWTGT-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-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]+	494.22051	221.1
[M+Na]+	516.20245	224.9
[M-H]-	492.20595	227.9
[M+NH4]+	511.24705	225.9
[M+K]+	532.17639	216.9
[M+H-H2O]+	476.21049	208.6
[M+HCOO]-	538.21143	224.9
[M+CH3COO]-	552.22708	225.9
[M+Na-2H]-	514.18790	214.0
[M]+	493.21268	217.8
[M]-	493.21378	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.22051

221.1

[M+Na]+

516.20245

224.9

[M-H]-

492.20595

227.9

[M+NH4]+

511.24705

225.9

[M+K]+

532.17639

216.9

[M+H-H2O]+

476.21049

208.6

[M+HCOO]-

538.21143

224.9

[M+CH3COO]-

552.22708

225.9

[M+Na-2H]-

514.18790

214.0

[M]+

493.21268

217.8

[M]-

493.21378

217.8

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

Chembl190146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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