PubChemLite - Sorivudine (C11H13BrN2O6)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C/Br

InChI

InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1

InChIKey

GCQYYIHYQMVWLT-HQNLTJAPSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	349.00298	165.8
[M+Na]+	370.98492	177.5
[M-H]-	346.98842	168.9
[M+NH4]+	366.02952	178.5
[M+K]+	386.95886	165.4
[M+H-H2O]+	330.99296	164.7
[M+HCOO]-	392.99390	178.8
[M+CH3COO]-	407.00955	197.0
[M+Na-2H]-	368.97037	166.9
[M]+	347.99515	183.2
[M]-	347.99625	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.00298

165.8

[M+Na]+

370.98492

177.5

[M-H]-

346.98842

168.9

[M+NH4]+

366.02952

178.5

[M+K]+

386.95886

165.4

[M+H-H2O]+

330.99296

164.7

[M+HCOO]-

392.99390

178.8

[M+CH3COO]-

407.00955

197.0

[M+Na-2H]-

368.97037

166.9

[M]+

347.99515

183.2

[M]-

347.99625

183.2

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

Sorivudine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe