PubChemLite - 5-hydroxy-ctp (C9H16N3O15P3)

Structural Information

Molecular Formula

SMILES

C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)O

InChI

InChI=1S/C9H16N3O15P3/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-15H,2H2,(H,20,21)(H,22,23)(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

InChIKey

DMFODUNDODUQKK-UAKXSSHOSA-N

Compound name

[[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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]+	499.98671	190.2
[M+Na]+	521.96865	194.0
[M-H]-	497.97215	187.3
[M+NH4]+	517.01325	190.2
[M+K]+	537.94259	189.9
[M+H-H2O]+	481.97669	177.4
[M+HCOO]-	543.97763	193.2
[M+CH3COO]-	557.99328	228.3
[M+Na-2H]-	519.95410	194.4
[M]+	498.97888	178.7
[M]-	498.97998	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.98671

190.2

[M+Na]+

521.96865

194.0

[M-H]-

497.97215

187.3

[M+NH4]+

517.01325

190.2

[M+K]+

537.94259

189.9

[M+H-H2O]+

481.97669

177.4

[M+HCOO]-

543.97763

193.2

[M+CH3COO]-

557.99328

228.3

[M+Na-2H]-

519.95410

194.4

[M]+

498.97888

178.7

[M]-

498.97998

178.7

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

5-hydroxy-ctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe