CID 90657425

Chebi:229207

Structural Information

Molecular Formula
C12H22N4O11P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCCNO)O)O)O
InChI
InChI=1S/C12H22N4O11P2/c13-8-2-4-16(12(19)15-8)11-10(18)9(17)7(26-11)6-25-29(23,24)27-28(21,22)5-1-3-14-20/h2,4,7,9-11,14,17-18,20H,1,3,5-6H2,(H,21,22)(H,23,24)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1
InChIKey
RFUUWOPHUGSHMU-QCNRFFRDSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[3-(hydroxyamino)propyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

460.07602 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08330 193.4
[M+Na]+ 483.06524 194.4
[M-H]- 459.06874 189.2
[M+NH4]+ 478.10984 195.3
[M+K]+ 499.03918 196.7
[M+H-H2O]+ 443.07328 180.8
[M+HCOO]- 505.07422 214.8
[M+CH3COO]- 519.08987 226.9
[M+Na-2H]- 481.05069 204.1
[M]+ 460.07547 194.2
[M]- 460.07657 194.2
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.