PubChemLite - Lomibuvir (C25H35NO4S)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O

InChI

InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)

InChIKey

WPMJNLCLKAKMLA-UHFFFAOYSA-N

Compound name

5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-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]+	446.23595	199.1
[M+Na]+	468.21789	204.4
[M+NH4]+	463.26249	201.0
[M+K]+	484.19183	197.8
[M-H]-	444.22139	193.3
[M+Na-2H]-	466.20334	198.0
[M]+	445.22812	197.4
[M]-	445.22922	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23595

199.1

[M+Na]+

468.21789

204.4

[M+NH4]+

463.26249

201.0

[M+K]+

484.19183

197.8

[M-H]-

444.22139

193.3

[M+Na-2H]-

466.20334

198.0

[M]+

445.22812

197.4

[M]-

445.22922

197.4

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

Lomibuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe