PubChemLite - Chembl191446 (C27H32N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H32N2O3/c1-18(2)28(3)24(30)17-29-23-16-21(27(31)32)14-15-22(23)25(19-10-6-4-7-11-19)26(29)20-12-8-5-9-13-20/h5,8-9,12-16,18-19H,4,6-7,10-11,17H2,1-3H3,(H,31,32)

InChIKey

NXFKRXRDCGXBNM-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-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]+	433.24858	207.1
[M+Na]+	455.23052	209.7
[M-H]-	431.23402	215.5
[M+NH4]+	450.27512	216.9
[M+K]+	471.20446	205.4
[M+H-H2O]+	415.23856	197.1
[M+HCOO]-	477.23950	222.3
[M+CH3COO]-	491.25515	234.7
[M+Na-2H]-	453.21597	202.3
[M]+	432.24075	206.3
[M]-	432.24185	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.24858

207.1

[M+Na]+

455.23052

209.7

[M-H]-

431.23402

215.5

[M+NH4]+

450.27512

216.9

[M+K]+

471.20446

205.4

[M+H-H2O]+

415.23856

197.1

[M+HCOO]-

477.23950

222.3

[M+CH3COO]-

491.25515

234.7

[M+Na-2H]-

453.21597

202.3

[M]+

432.24075

206.3

[M]-

432.24185

206.3

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

Chembl191446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe