PubChemLite - 2-thiouridine 5'-triphosphate (C9H15N2O14P3S)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(29)10-5)8-7(14)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H,10,12,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

InChIKey

KHYOUGAATNYCAZ-XVFCMESISA-N

Compound name

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-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]+	500.95296	190.2
[M+Na]+	522.93490	196.6
[M-H]-	498.93840	187.9
[M+NH4]+	517.97950	191.1
[M+K]+	538.90884	189.7
[M+H-H2O]+	482.94294	177.9
[M+HCOO]-	544.94388	194.1
[M+CH3COO]-	558.95953	220.8
[M+Na-2H]-	520.92035	191.9
[M]+	499.94513	182.2
[M]-	499.94623	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.95296

190.2

[M+Na]+

522.93490

196.6

[M-H]-

498.93840

187.9

[M+NH4]+

517.97950

191.1

[M+K]+

538.90884

189.7

[M+H-H2O]+

482.94294

177.9

[M+HCOO]-

544.94388

194.1

[M+CH3COO]-

558.95953

220.8

[M+Na-2H]-

520.92035

191.9

[M]+

499.94513

182.2

[M]-

499.94623

182.2

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

2-thiouridine 5'-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe