PubChemLite - 115365-22-5 (C14H21N2O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CP(=O)(OC)OC)O

InChI

InChI=1S/C14H21N2O9P/c1-8-5-16(14(20)15-13(8)19)11-4-9(17)10(25-11)6-24-12(18)7-26(21,22-2)23-3/h5,9-11,17H,4,6-7H2,1-3H3,(H,15,19,20)/t9-,10+,11+/m0/s1

InChIKey

PVIXGMKWHZZEJX-HBNTYKKESA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-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]+	393.10576	181.5
[M+Na]+	415.08770	187.8
[M-H]-	391.09120	183.0
[M+NH4]+	410.13230	189.5
[M+K]+	431.06164	188.5
[M+H-H2O]+	375.09574	171.8
[M+HCOO]-	437.09668	201.7
[M+CH3COO]-	451.11233	214.0
[M+Na-2H]-	413.07315	179.7
[M]+	392.09793	187.9
[M]-	392.09903	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.10576

181.5

[M+Na]+

415.08770

187.8

[M-H]-

391.09120

183.0

[M+NH4]+

410.13230

189.5

[M+K]+

431.06164

188.5

[M+H-H2O]+

375.09574

171.8

[M+HCOO]-

437.09668

201.7

[M+CH3COO]-

451.11233

214.0

[M+Na-2H]-

413.07315

179.7

[M]+

392.09793

187.9

[M]-

392.09903

187.9

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

115365-22-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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