PubChemLite - [(2r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl n-(diethoxyphosphorylmethyl)carbamate (C14H23N4O7PS)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CNC(=O)OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N)OCC

InChI

InChI=1S/C14H23N4O7PS/c1-3-23-26(21,24-4-2)9-16-14(20)22-7-12-25-11(8-27-12)18-6-5-10(15)17-13(18)19/h5-6,11-12H,3-4,7-9H2,1-2H3,(H,16,20)(H2,15,17,19)/t11-,12+/m0/s1

InChIKey

KBLPRUQULMKWSJ-NWDGAFQWSA-N

Compound name

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(diethoxyphosphorylmethyl)carbamate

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]+	423.10978	189.8
[M+Na]+	445.09172	193.5
[M-H]-	421.09522	192.6
[M+NH4]+	440.13632	197.3
[M+K]+	461.06566	193.6
[M+H-H2O]+	405.09976	178.7
[M+HCOO]-	467.10070	209.7
[M+CH3COO]-	481.11635	224.7
[M+Na-2H]-	443.07717	188.2
[M]+	422.10195	196.0
[M]-	422.10305	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.10978

189.8

[M+Na]+

445.09172

193.5

[M-H]-

421.09522

192.6

[M+NH4]+

440.13632

197.3

[M+K]+

461.06566

193.6

[M+H-H2O]+

405.09976

178.7

[M+HCOO]-

467.10070

209.7

[M+CH3COO]-

481.11635

224.7

[M+Na-2H]-

443.07717

188.2

[M]+

422.10195

196.0

[M]-

422.10305

196.0

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

[(2r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl n-(diethoxyphosphorylmethyl)carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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