PubChemLite - Chembl190945 (C27H31ClN2O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=C(C=C3)Cl)C4CCCCC4

InChI

InChI=1S/C27H31ClN2O3/c1-17(2)29(3)24(31)16-30-23-15-20(27(32)33)11-14-22(23)25(18-7-5-4-6-8-18)26(30)19-9-12-21(28)13-10-19/h9-15,17-18H,4-8,16H2,1-3H3,(H,32,33)

InChIKey

SXRHCXFOKLFMGE-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-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]+	467.20961	214.0
[M+Na]+	489.19155	218.5
[M-H]-	465.19505	222.7
[M+NH4]+	484.23615	223.7
[M+K]+	505.16549	212.7
[M+H-H2O]+	449.19959	204.8
[M+HCOO]-	511.20053	224.8
[M+CH3COO]-	525.21618	239.3
[M+Na-2H]-	487.17700	208.2
[M]+	466.20178	216.3
[M]-	466.20288	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20961

214.0

[M+Na]+

489.19155

218.5

[M-H]-

465.19505

222.7

[M+NH4]+

484.23615

223.7

[M+K]+

505.16549

212.7

[M+H-H2O]+

449.19959

204.8

[M+HCOO]-

511.20053

224.8

[M+CH3COO]-

525.21618

239.3

[M+Na-2H]-

487.17700

208.2

[M]+

466.20178

216.3

[M]-

466.20288

216.3

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

Chembl190945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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