CID 5271252

104532-17-4

Structural Information

Molecular Formula
C11H14N5O7P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(C(=O)O)O)O
InChI
InChI=1S/C11H14N5O7P/c12-9-8-10(14-3-13-9)16(4-15-8)7-1-5(17)6(23-7)2-22-24(20,21)11(18)19/h3-7,17H,1-2H2,(H,18,19)(H,20,21)(H2,12,13,14)/t5-,6+,7+/m0/s1
InChIKey
MZKGLHIOFXRCMM-RRKCRQDMSA-N
Compound name
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.06308 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07036 174.4
[M+Na]+ 382.05230 180.8
[M-H]- 358.05580 173.6
[M+NH4]+ 377.09690 182.2
[M+K]+ 398.02624 180.7
[M+H-H2O]+ 342.06034 164.5
[M+HCOO]- 404.06128 192.7
[M+CH3COO]- 418.07693 207.6
[M+Na-2H]- 380.03775 173.9
[M]+ 359.06253 175.8
[M]- 359.06363 175.8
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.