58-98-0 (C9H14N2O12P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChIKey

XCCTYIAWTASOJW-XVFCMESISA-N

Compound name

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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]+	405.009476	176.6
[M+Na]+	426.991418	180.7
[M-H]-	402.994924	172.1
[M+NH4]+	422.036023	181.0
[M+K]+	442.965358	182.6
[M+H-H2O]+	386.999460	165.6
[M+HCOO]-	449.000401	196.6
[M+CH3COO]-	463.016051	206.8
[M+Na-2H]-	424.976866	177.4
[M]+	404.00165142	178.2
[M]-	404.00274858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.009476

176.6

[M+Na]+

426.991418

180.7

[M-H]-

402.994924

172.1

[M+NH4]+

422.036023

181.0

[M+K]+

442.965358

182.6

[M+H-H2O]+

386.999460

165.6

[M+HCOO]-

449.000401

196.6

[M+CH3COO]-

463.016051

206.8

[M+Na-2H]-

424.976866

177.4

[M]+

404.00165142

178.2

[M]-

404.00274858

178.2

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

58-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe