PubChemLite - 3-cyclopentyl-1-[2-[isobutyl(methyl)amino]-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid (C27H32N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=CC=C3)C4CCCC4

InChI

InChI=1S/C27H32N2O3/c1-18(2)16-28(3)24(30)17-29-23-15-21(27(31)32)13-14-22(23)25(19-9-7-8-10-19)26(29)20-11-5-4-6-12-20/h4-6,11-15,18-19H,7-10,16-17H2,1-3H3,(H,31,32)

InChIKey

VMYAMOFRDDWBGX-UHFFFAOYSA-N

Compound name

3-cyclopentyl-1-[2-[methyl(2-methylpropyl)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	208.4
[M+Na]+	455.23052	211.9
[M-H]-	431.23402	217.8
[M+NH4]+	450.27512	220.3
[M+K]+	471.20446	207.7
[M+H-H2O]+	415.23856	199.6
[M+HCOO]-	477.23950	226.1
[M+CH3COO]-	491.25515	234.0
[M+Na-2H]-	453.21597	201.9
[M]+	432.24075	210.0
[M]-	432.24185	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.24858

208.4

[M+Na]+

455.23052

211.9

[M-H]-

431.23402

217.8

[M+NH4]+

450.27512

220.3

[M+K]+

471.20446

207.7

[M+H-H2O]+

415.23856

199.6

[M+HCOO]-

477.23950

226.1

[M+CH3COO]-

491.25515

234.0

[M+Na-2H]-

453.21597

201.9

[M]+

432.24075

210.0

[M]-

432.24185

210.0

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

3-cyclopentyl-1-[2-[isobutyl(methyl)amino]-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe