PubChemLite - Chembl364941 (C30H43N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4CCCCC4)C5CCCCC5

InChI

InChI=1S/C30H43N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h13-14,19,21-22,24H,3-12,15-18,20H2,1-2H3,(H,35,36)

InChIKey

UIQOIFPJTWFZTA-UHFFFAOYSA-N

Compound name

2,3-dicyclohexyl-1-[2-[4-(dimethylamino)piperidin-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]+	494.33772	222.3
[M+Na]+	516.31966	219.8
[M-H]-	492.32316	229.8
[M+NH4]+	511.36426	227.2
[M+K]+	532.29360	214.7
[M+H-H2O]+	476.32770	210.0
[M+HCOO]-	538.32864	228.5
[M+CH3COO]-	552.34429	225.5
[M+Na-2H]-	514.30511	212.8
[M]+	493.32989	212.6
[M]-	493.33099	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.33772

222.3

[M+Na]+

516.31966

219.8

[M-H]-

492.32316

229.8

[M+NH4]+

511.36426

227.2

[M+K]+

532.29360

214.7

[M+H-H2O]+

476.32770

210.0

[M+HCOO]-

538.32864

228.5

[M+CH3COO]-

552.34429

225.5

[M+Na-2H]-

514.30511

212.8

[M]+

493.32989

212.6

[M]-

493.33099

212.6

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

Chembl364941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe