PubChemLite - Favipiravir-rtp (C10H15FN3O15P3)

Structural Information

Molecular Formula

SMILES

C1=C(N=C(C(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)N)F

InChI

InChI=1S/C10H15FN3O15P3/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1

InChIKey

UUKPXXBDUCDZDA-KAFVXXCXSA-N

Compound name

[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	529.97731	195.4
[M+Na]+	551.95925	199.2
[M-H]-	527.96275	193.6
[M+NH4]+	547.00385	195.7
[M+K]+	567.93319	193.9
[M+H-H2O]+	511.96729	182.2
[M+HCOO]-	573.96823	198.6
[M+CH3COO]-	587.98388	235.1
[M+Na-2H]-	549.94470	200.6
[M]+	528.96948	186.3
[M]-	528.97058	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.97731

195.4

[M+Na]+

551.95925

199.2

[M-H]-

527.96275

193.6

[M+NH4]+

547.00385

195.7

[M+K]+

567.93319

193.9

[M+H-H2O]+

511.96729

182.2

[M+HCOO]-

573.96823

198.6

[M+CH3COO]-

587.98388

235.1

[M+Na-2H]-

549.94470

200.6

[M]+

528.96948

186.3

[M]-

528.97058

186.3

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

Favipiravir-rtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe