CID 169553226

Chebi:229214

Structural Information

Molecular Formula
C13H22N4O12P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCC(C(=O)O)N)O)O)O
InChI
InChI=1S/C13H22N4O12P2/c14-6(12(20)21)2-4-30(23,24)29-31(25,26)27-5-7-9(18)10(19)11(28-7)17-3-1-8(15)16-13(17)22/h1,3,6-7,9-11,18-19H,2,4-5,14H2,(H,20,21)(H,23,24)(H,25,26)(H2,15,16,22)/t6?,7-,9-,10-,11-/m1/s1
InChIKey
GWUKUUHZZNCSPS-JANFQQFMSA-N
Compound name
2-amino-4-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.07095 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.07823 198.4
[M+Na]+ 511.06017 201.2
[M-H]- 487.06367 194.8
[M+NH4]+ 506.10477 198.6
[M+K]+ 527.03411 198.3
[M+H-H2O]+ 471.06821 183.6
[M+HCOO]- 533.06915 201.2
[M+CH3COO]- 547.08480 233.4
[M+Na-2H]- 509.04562 207.7
[M]+ 488.07040 197.7
[M]- 488.07150 197.7
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.