PubChemLite - 1-[(4ar,7s,7as)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylsulfanyl-pyrimidin-2-one (C10H13N2O7PS)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=O)N(C=C1)C2[C@H]([C@H]3[C@H](O2)COP(=O)(O3)O)O

InChI

InChI=1S/C10H13N2O7PS/c1-21-6-2-3-12(10(14)11-6)9-7(13)8-5(18-9)4-17-20(15,16)19-8/h2-3,5,7-9,13H,4H2,1H3,(H,15,16)/t5-,7+,8-,9?/m1/s1

InChIKey

FQBGBWOVZHQGHB-XUFPTEMKSA-N

Compound name

1-[(4aR,7S,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylsulfanylpyrimidin-2-one

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]+	337.02538	165.8
[M+Na]+	359.00732	174.8
[M-H]-	335.01082	169.6
[M+NH4]+	354.05192	177.4
[M+K]+	374.98126	175.9
[M+H-H2O]+	319.01536	158.0
[M+HCOO]-	381.01630	180.3
[M+CH3COO]-	395.03195	201.0
[M+Na-2H]-	356.99277	166.2
[M]+	336.01755	170.4
[M]-	336.01865	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.02538

165.8

[M+Na]+

359.00732

174.8

[M-H]-

335.01082

169.6

[M+NH4]+

354.05192

177.4

[M+K]+

374.98126

175.9

[M+H-H2O]+

319.01536

158.0

[M+HCOO]-

381.01630

180.3

[M+CH3COO]-

395.03195

201.0

[M+Na-2H]-

356.99277

166.2

[M]+

336.01755

170.4

[M]-

336.01865

170.4

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

1-[(4ar,7s,7as)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylsulfanyl-pyrimidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe