PubChemLite - Balapiravir (C21H30N6O8)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]

InChI

InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1

InChIKey

VKXWOLCNTHXCLF-DXEZIKHYSA-N

Compound name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

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]+	495.21980	208.2
[M+Na]+	517.20174	212.5
[M+NH4]+	512.24634	209.0
[M+K]+	533.17568	215.7
[M-H]-	493.20524	209.2
[M+Na-2H]-	515.18719	208.3
[M]+	494.21197	208.1
[M]-	494.21307	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21980

208.2

[M+Na]+

517.20174

212.5

[M+NH4]+

512.24634

209.0

[M+K]+

533.17568

215.7

[M-H]-

493.20524

209.2

[M+Na-2H]-

515.18719

208.3

[M]+

494.21197

208.1

[M]-

494.21307

208.1

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

Balapiravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe