PubChemLite - 99606-22-1 (C12H17N2O7P)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O3)O

InChI

InChI=1S/C12H17N2O7P/c1-6(2)7-4-14(12(16)13-11(7)15)10-3-8-9(20-10)5-19-22(17,18)21-8/h4,6,8-10H,3,5H2,1-2H3,(H,17,18)(H,13,15,16)/t8-,9+,10+/m0/s1

InChIKey

WTFZOQZLAXMQBB-IVZWLZJFSA-N

Compound name

1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-propan-2-ylpyrimidine-2,4-dione

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]+	333.08461	172.0
[M+Na]+	355.06655	180.1
[M-H]-	331.07005	175.5
[M+NH4]+	350.11115	182.8
[M+K]+	371.04049	181.2
[M+H-H2O]+	315.07459	163.2
[M+HCOO]-	377.07553	188.7
[M+CH3COO]-	391.09118	203.7
[M+Na-2H]-	353.05200	171.6
[M]+	332.07678	173.8
[M]-	332.07788	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.08461

172.0

[M+Na]+

355.06655

180.1

[M-H]-

331.07005

175.5

[M+NH4]+

350.11115

182.8

[M+K]+

371.04049

181.2

[M+H-H2O]+

315.07459

163.2

[M+HCOO]-

377.07553

188.7

[M+CH3COO]-

391.09118

203.7

[M+Na-2H]-

353.05200

171.6

[M]+

332.07678

173.8

[M]-

332.07788

173.8

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

99606-22-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe