PubChemLite - Schembl6378106 (C14H16FN3O8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C=C(N=C(C2=O)C(=O)N)F)CO

InChI

InChI=1S/C14H16FN3O8/c1-5(20)24-10-7(4-19)26-14(11(10)25-6(2)21)18-3-8(15)17-9(12(16)22)13(18)23/h3,7,10-11,14,19H,4H2,1-2H3,(H2,16,22)/t7-,10-,11-,14-/m1/s1

InChIKey

XCZWIDQYJLZFDF-FRJWGUMJSA-N

Compound name

[(2R,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

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]+	374.09941	177.6
[M+Na]+	396.08135	185.2
[M-H]-	372.08485	180.4
[M+NH4]+	391.12595	186.2
[M+K]+	412.05529	185.3
[M+H-H2O]+	356.08939	169.0
[M+HCOO]-	418.09033	193.4
[M+CH3COO]-	432.10598	217.0
[M+Na-2H]-	394.06680	173.9
[M]+	373.09158	180.7
[M]-	373.09268	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.09941

177.6

[M+Na]+

396.08135

185.2

[M-H]-

372.08485

180.4

[M+NH4]+

391.12595

186.2

[M+K]+

412.05529

185.3

[M+H-H2O]+

356.08939

169.0

[M+HCOO]-

418.09033

193.4

[M+CH3COO]-

432.10598

217.0

[M+Na-2H]-

394.06680

173.9

[M]+

373.09158

180.7

[M]-

373.09268

180.7

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

Schembl6378106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe