PubChemLite - Edicotinib (C27H35N5O2)

Structural Information

Molecular Formula

SMILES

CC1(CCC(=CC1)C2=C(C=CC(=N2)C3CC(OC(C3)(C)C)(C)C)NC(=O)C4=NC=C(N4)C#N)C

InChI

InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)

InChIKey

BNVPFDRNGHMRJS-UHFFFAOYSA-N

Compound name

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1H-imidazole-2-carboxamide

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]+	462.28636	208.9
[M+Na]+	484.26830	217.5
[M-H]-	460.27180	214.0
[M+NH4]+	479.31290	217.0
[M+K]+	500.24224	208.8
[M+H-H2O]+	444.27634	191.6
[M+HCOO]-	506.27728	216.6
[M+CH3COO]-	520.29293	214.2
[M+Na-2H]-	482.25375	206.4
[M]+	461.27853	200.6
[M]-	461.27963	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.28636

208.9

[M+Na]+

484.26830

217.5

[M-H]-

460.27180

214.0

[M+NH4]+

479.31290

217.0

[M+K]+

500.24224

208.8

[M+H-H2O]+

444.27634

191.6

[M+HCOO]-

506.27728

216.6

[M+CH3COO]-

520.29293

214.2

[M+Na-2H]-

482.25375

206.4

[M]+

461.27853

200.6

[M]-

461.27963

200.6

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

Edicotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe