PubChemLite - Ddectp (C9H14N3O12P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H14N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h1-4,6,8H,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

InChIKey

ODABMYZCVVKNPM-POYBYMJQSA-N

Compound name

[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-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]+	449.98631	184.3
[M+Na]+	471.96825	186.1
[M-H]-	447.97175	180.6
[M+NH4]+	467.01285	187.3
[M+K]+	487.94219	190.5
[M+H-H2O]+	431.97629	170.1
[M+HCOO]-	493.97723	211.8
[M+CH3COO]-	507.99288	220.0
[M+Na-2H]-	469.95370	188.7
[M]+	448.97848	187.2
[M]-	448.97958	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.98631

184.3

[M+Na]+

471.96825

186.1

[M-H]-

447.97175

180.6

[M+NH4]+

467.01285

187.3

[M+K]+

487.94219

190.5

[M+H-H2O]+

431.97629

170.1

[M+HCOO]-

493.97723

211.8

[M+CH3COO]-

507.99288

220.0

[M+Na-2H]-

469.95370

188.7

[M]+

448.97848

187.2

[M]-

448.97958

187.2

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

Ddectp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe