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-thioxo-pyrimidin-2-one (C9H11N2O7PS)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@@H](C(O2)N3C=CC(=S)NC3=O)O)OP(=O)(O1)O

InChI

InChI=1S/C9H11N2O7PS/c12-6-7-4(3-16-19(14,15)18-7)17-8(6)11-2-1-5(20)10-9(11)13/h1-2,4,6-8,12H,3H2,(H,14,15)(H,10,13,20)/t4-,6+,7-,8?/m1/s1

InChIKey

QEMQRVAAGQNFQK-RQFJETTJSA-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-sulfanylidenepyrimidin-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]+	323.00975	162.2
[M+Na]+	344.99169	171.3
[M-H]-	320.99519	164.7
[M+NH4]+	340.03629	173.5
[M+K]+	360.96563	171.2
[M+H-H2O]+	304.99973	154.8
[M+HCOO]-	367.00067	175.6
[M+CH3COO]-	381.01632	195.5
[M+Na-2H]-	342.97714	162.5
[M]+	322.00192	163.9
[M]-	322.00302	163.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.00975

162.2

[M+Na]+

344.99169

171.3

[M-H]-

320.99519

164.7

[M+NH4]+

340.03629

173.5

[M+K]+

360.96563

171.2

[M+H-H2O]+

304.99973

154.8

[M+HCOO]-

367.00067

175.6

[M+CH3COO]-

381.01632

195.5

[M+Na-2H]-

342.97714

162.5

[M]+

322.00192

163.9

[M]-

322.00302

163.9

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-thioxo-pyrimidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe