PubChemLite - Obeldesivir (C16H19N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O

InChI

InChI=1S/C16H19N5O5/c1-8(2)15(24)25-5-10-12(22)13(23)16(6-17,26-10)11-4-3-9-14(18)19-7-20-21(9)11/h3-4,7-8,10,12-13,22-23H,5H2,1-2H3,(H2,18,19,20)/t10-,12-,13-,16+/m1/s1

InChIKey

YIHPGVCWGSURHO-VSBTWAGUSA-N

Compound name

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-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]+	362.14588	179.6
[M+Na]+	384.12782	189.3
[M-H]-	360.13132	180.3
[M+NH4]+	379.17242	189.8
[M+K]+	400.10176	185.7
[M+H-H2O]+	344.13586	165.2
[M+HCOO]-	406.13680	191.4
[M+CH3COO]-	420.15245	221.2
[M+Na-2H]-	382.11327	178.5
[M]+	361.13805	176.7
[M]-	361.13915	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.14588

179.6

[M+Na]+

384.12782

189.3

[M-H]-

360.13132

180.3

[M+NH4]+

379.17242

189.8

[M+K]+

400.10176

185.7

[M+H-H2O]+

344.13586

165.2

[M+HCOO]-

406.13680

191.4

[M+CH3COO]-

420.15245

221.2

[M+Na-2H]-

382.11327

178.5

[M]+

361.13805

176.7

[M]-

361.13915

176.7

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

Obeldesivir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe