PubChemLite - Ddutp (C9H15N2O13P3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

InChI

InChI=1S/C9H15N2O13P3/c12-7-3-4-11(9(13)10-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)/t6-,8+/m0/s1

InChIKey

OTXOHOIOFJSIFX-POYBYMJQSA-N

Compound name

[[(2S,5R)-5-(2,4-dioxopyrimidin-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]+	452.98598	182.5
[M+Na]+	474.96792	184.0
[M-H]-	450.97142	177.6
[M+NH4]+	470.01252	182.6
[M+K]+	490.94186	188.2
[M+H-H2O]+	434.97596	169.1
[M+HCOO]-	496.97690	209.3
[M+CH3COO]-	510.99255	215.0
[M+Na-2H]-	472.95337	186.9
[M]+	451.97815	185.1
[M]-	451.97925	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.98598

182.5

[M+Na]+

474.96792

184.0

[M-H]-

450.97142

177.6

[M+NH4]+

470.01252

182.6

[M+K]+

490.94186

188.2

[M+H-H2O]+

434.97596

169.1

[M+HCOO]-

496.97690

209.3

[M+CH3COO]-

510.99255

215.0

[M+Na-2H]-

472.95337

186.9

[M]+

451.97815

185.1

[M]-

451.97925

185.1

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

Ddutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe