PubChemLite - 99606-23-2 (C12H17N2O7P)

Structural Information

Molecular Formula

SMILES

CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O3)O

InChI

InChI=1S/C12H17N2O7P/c1-2-3-7-5-14(12(16)13-11(7)15)10-4-8-9(20-10)6-19-22(17,18)21-8/h5,8-10H,2-4,6H2,1H3,(H,17,18)(H,13,15,16)/t8-,9+,10+/m0/s1

InChIKey

DFDDSSYWDYRDCQ-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-propylpyrimidine-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	171.9
[M+Na]+	355.06655	180.3
[M-H]-	331.07005	175.3
[M+NH4]+	350.11115	182.8
[M+K]+	371.04049	180.8
[M+H-H2O]+	315.07459	162.8
[M+HCOO]-	377.07553	189.6
[M+CH3COO]-	391.09118	202.7
[M+Na-2H]-	353.05200	172.6
[M]+	332.07678	174.3
[M]-	332.07788	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.08461

171.9

[M+Na]+

355.06655

180.3

[M-H]-

331.07005

175.3

[M+NH4]+

350.11115

182.8

[M+K]+

371.04049

180.8

[M+H-H2O]+

315.07459

162.8

[M+HCOO]-

377.07553

189.6

[M+CH3COO]-

391.09118

202.7

[M+Na-2H]-

353.05200

172.6

[M]+

332.07678

174.3

[M]-

332.07788

174.3

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

99606-23-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe