CID 455602

Schembl598860

Structural Information

Molecular Formula
C10H14N3O7PS
SMILES
C1[C@@H](O[C@@H](S1)COC(=O)CP(=O)(O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C10H14N3O7PS/c11-6-1-2-13(10(15)12-6)7-5-22-9(20-7)3-19-8(14)4-21(16,17)18/h1-2,7,9H,3-5H2,(H2,11,12,15)(H2,16,17,18)/t7-,9+/m1/s1
InChIKey
HODMZCXCUCQKHS-APPZFPTMSA-N
Compound name
[2-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

351.02902 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03630 170.6
[M+Na]+ 374.01824 176.1
[M-H]- 350.02174 171.4
[M+NH4]+ 369.06284 179.9
[M+K]+ 389.99218 175.3
[M+H-H2O]+ 334.02628 161.1
[M+HCOO]- 396.02722 187.7
[M+CH3COO]- 410.04287 203.9
[M+Na-2H]- 372.00369 168.8
[M]+ 351.02847 172.7
[M]- 351.02957 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe