CID 454442

Bch-189 phosphonate deriv.

Structural Information

Molecular Formula
C9H14N3O5PS
SMILES
C1[C@H](O[C@H](S1)CCP(=O)(O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H14N3O5PS/c10-6-1-3-12(9(13)11-6)7-5-19-8(17-7)2-4-18(14,15)16/h1,3,7-8H,2,4-5H2,(H2,10,11,13)(H2,14,15,16)/t7-,8+/m0/s1
InChIKey
ORTMUACHNJJFJL-JGVFFNPUSA-N
Compound name
2-[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]ethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.03918 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04646 163.1
[M+Na]+ 330.02840 169.8
[M-H]- 306.03190 164.0
[M+NH4]+ 325.07300 174.6
[M+K]+ 346.00234 167.8
[M+H-H2O]+ 290.03644 153.8
[M+HCOO]- 352.03738 181.0
[M+CH3COO]- 366.05303 196.6
[M+Na-2H]- 328.01385 161.7
[M]+ 307.03863 163.5
[M]- 307.03973 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.