PubChemLite - 115365-23-6 (C13H18IN2O9P)

Structural Information

Molecular Formula

SMILES

COP(=O)(CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O)OC

InChI

InChI=1S/C13H18IN2O9P/c1-22-26(21,23-2)6-11(18)24-5-9-8(17)3-10(25-9)16-4-7(14)12(19)15-13(16)20/h4,8-10,17H,3,5-6H2,1-2H3,(H,15,19,20)/t8-,9+,10+/m0/s1

InChIKey

RYGVMOFBUQQDNA-IVZWLZJFSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-dimethoxyphosphorylacetate

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]+	504.98674	195.5
[M+Na]+	526.96868	194.8
[M-H]-	502.97218	190.2
[M+NH4]+	522.01328	198.8
[M+K]+	542.94262	201.0
[M+H-H2O]+	486.97672	182.2
[M+HCOO]-	548.97766	210.5
[M+CH3COO]-	562.99331	220.4
[M+Na-2H]-	524.95413	181.9
[M]+	503.97891	198.4
[M]-	503.98001	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.98674

195.5

[M+Na]+

526.96868

194.8

[M-H]-

502.97218

190.2

[M+NH4]+

522.01328

198.8

[M+K]+

542.94262

201.0

[M+H-H2O]+

486.97672

182.2

[M+HCOO]-

548.97766

210.5

[M+CH3COO]-

562.99331

220.4

[M+Na-2H]-

524.95413

181.9

[M]+

503.97891

198.4

[M]-

503.98001

198.4

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

115365-23-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe