PubChemLite - Ddhutp (C9H13N2O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H13N2O14P3/c12-6-3-5(23-8(6)11-2-1-7(13)10-9(11)14)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,6,8,12H,4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t6-,8-/m1/s1

InChIKey

DKBYXYLHITWDDN-HTRCEHHLSA-N

Compound name

[[(2R,3R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-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]+	466.96526	184.4
[M+Na]+	488.94720	186.4
[M-H]-	464.95070	178.9
[M+NH4]+	483.99180	183.3
[M+K]+	504.92114	190.9
[M+H-H2O]+	448.95524	170.9
[M+HCOO]-	510.95618	209.3
[M+CH3COO]-	524.97183	217.0
[M+Na-2H]-	486.93265	183.6
[M]+	465.95743	171.5
[M]-	465.95853	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.96526

184.4

[M+Na]+

488.94720

186.4

[M-H]-

464.95070

178.9

[M+NH4]+

483.99180

183.3

[M+K]+

504.92114

190.9

[M+H-H2O]+

448.95524

170.9

[M+HCOO]-

510.95618

209.3

[M+CH3COO]-

524.97183

217.0

[M+Na-2H]-

486.93265

183.6

[M]+

465.95743

171.5

[M]-

465.95853

171.5

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

Ddhutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe