PubChemLite - Levovirin valinate hydrochloride (C13H21N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC(=N2)C(=O)N)O)O)N

InChI

InChI=1S/C13H21N5O6/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21)/t6-,7-,8-,9-,12-/m0/s1

InChIKey

DYSWVQRYYRJTMS-YDPONJNUSA-N

Compound name

[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

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]+	344.15645	177.7
[M+Na]+	366.13839	181.7
[M-H]-	342.14189	178.8
[M+NH4]+	361.18299	186.5
[M+K]+	382.11233	182.2
[M+H-H2O]+	326.14643	169.8
[M+HCOO]-	388.14737	191.6
[M+CH3COO]-	402.16302	212.6
[M+Na-2H]-	364.12384	171.8
[M]+	343.14862	176.4
[M]-	343.14972	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.15645

177.7

[M+Na]+

366.13839

181.7

[M-H]-

342.14189

178.8

[M+NH4]+

361.18299

186.5

[M+K]+

382.11233

182.2

[M+H-H2O]+

326.14643

169.8

[M+HCOO]-

388.14737

191.6

[M+CH3COO]-

402.16302

212.6

[M+Na-2H]-

364.12384

171.8

[M]+

343.14862

176.4

[M]-

343.14972

176.4

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

Levovirin valinate hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe