PubChemLite - Pyrimidine disulfide (C18H22N4O10S2)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1SSC2=NC(=O)N(C=C2)C3C(C(C(O3)CO)O)O)C4C(C(C(O4)O)O)CO

InChI

InChI=1S/C18H22N4O10S2/c23-5-7-11(25)16(28)32-14(7)21-3-1-9(19-17(21)29)33-34-10-2-4-22(18(30)20-10)15-13(27)12(26)8(6-24)31-15/h1-4,7-8,11-16,23-28H,5-6H2

InChIKey

CGRRXIGXKFGVOM-UHFFFAOYSA-N

Compound name

1-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]disulfanyl]pyrimidin-2-one

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]+	519.08504	208.6
[M+Na]+	541.06698	215.2
[M-H]-	517.07048	211.8
[M+NH4]+	536.11158	207.6
[M+K]+	557.04092	211.6
[M+H-H2O]+	501.07502	204.0
[M+HCOO]-	563.07596	207.6
[M+CH3COO]-	577.09161	229.4
[M+Na-2H]-	539.05243	201.7
[M]+	518.07721	213.0
[M]-	518.07831	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.08504

208.6

[M+Na]+

541.06698

215.2

[M-H]-

517.07048

211.8

[M+NH4]+

536.11158

207.6

[M+K]+

557.04092

211.6

[M+H-H2O]+

501.07502

204.0

[M+HCOO]-

563.07596

207.6

[M+CH3COO]-

577.09161

229.4

[M+Na-2H]-

539.05243

201.7

[M]+

518.07721

213.0

[M]-

518.07831

213.0

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

Pyrimidine disulfide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe