CID 135435101

[2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethoxy-hydroxy-phosphoryl]formic acid

Structural Information

Molecular Formula
C9H12N5O7P
SMILES
C1=NC2=C(N1COCCOP(=O)(C(=O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H12N5O7P/c10-8-12-6-5(7(15)13-8)11-3-14(6)4-20-1-2-21-22(18,19)9(16)17/h3H,1-2,4H2,(H,16,17)(H,18,19)(H3,10,12,13,15)
InChIKey
JSDCERZUVLJAQK-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.04742 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05470 167.6
[M+Na]+ 356.03664 175.5
[M-H]- 332.04014 162.7
[M+NH4]+ 351.08124 176.2
[M+K]+ 372.01058 173.7
[M+H-H2O]+ 316.04468 157.4
[M+HCOO]- 378.04562 188.5
[M+CH3COO]- 392.06127 202.2
[M+Na-2H]- 354.02209 170.3
[M]+ 333.04687 171.2
[M]- 333.04797 171.2
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

No patent data available for this compound.