PubChemLite - Hmdutp (C10H17N2O15P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H17N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

InChIKey

RLHFVRMIEVOHOR-XLPZGREQSA-N

Compound name

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] 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]+	498.99148	188.0
[M+Na]+	520.97342	192.0
[M-H]-	496.97692	185.2
[M+NH4]+	516.01802	187.9
[M+K]+	536.94736	186.3
[M+H-H2O]+	480.98146	174.8
[M+HCOO]-	542.98240	191.0
[M+CH3COO]-	556.99805	223.0
[M+Na-2H]-	518.95887	189.7
[M]+	497.98365	174.8
[M]-	497.98475	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.99148

188.0

[M+Na]+

520.97342

192.0

[M-H]-

496.97692

185.2

[M+NH4]+

516.01802

187.9

[M+K]+

536.94736

186.3

[M+H-H2O]+

480.98146

174.8

[M+HCOO]-

542.98240

191.0

[M+CH3COO]-

556.99805

223.0

[M+Na-2H]-

518.95887

189.7

[M]+

497.98365

174.8

[M]-

497.98475

174.8

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

Hmdutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe