PubChemLite - Chembl363342 (C30H39N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(C)CC1=CC(=CC=C1)C2=C(C3=C(N2CC(=O)N(C)C)C=C(C=C3)C(=O)O)C4CCCCC4

InChI

InChI=1S/C30H39N3O3/c1-20(2)32(5)18-21-10-9-13-23(16-21)29-28(22-11-7-6-8-12-22)25-15-14-24(30(35)36)17-26(25)33(29)19-27(34)31(3)4/h9-10,13-17,20,22H,6-8,11-12,18-19H2,1-5H3,(H,35,36)

InChIKey

UDFRNEIVASONOX-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]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]+	490.30641	223.1
[M+Na]+	512.28835	224.4
[M-H]-	488.29185	232.6
[M+NH4]+	507.33295	231.0
[M+K]+	528.26229	221.3
[M+H-H2O]+	472.29639	212.5
[M+HCOO]-	534.29733	238.8
[M+CH3COO]-	548.31298	252.9
[M+Na-2H]-	510.27380	216.3
[M]+	489.29858	224.3
[M]-	489.29968	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.30641

223.1

[M+Na]+

512.28835

224.4

[M-H]-

488.29185

232.6

[M+NH4]+

507.33295

231.0

[M+K]+

528.26229

221.3

[M+H-H2O]+

472.29639

212.5

[M+HCOO]-

534.29733

238.8

[M+CH3COO]-

548.31298

252.9

[M+Na-2H]-

510.27380

216.3

[M]+

489.29858

224.3

[M]-

489.29968

224.3

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

Chembl363342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe