CID 135446833

((2-(2-amino-6-oxo-1,6-dihydro-purin-9-ylmethoxy)-ethoxy)-hydroxy-phosphoryl)-acetic acid

Structural Information

Molecular Formula
C10H14N5O7P
SMILES
C1=NC2=C(N1COCCOP(=O)(CC(=O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(18)14-10)12-4-15(8)5-21-1-2-22-23(19,20)3-6(16)17/h4H,1-3,5H2,(H,16,17)(H,19,20)(H3,11,13,14,18)
InChIKey
KRUZPWXZWHMCIC-UHFFFAOYSA-N
Compound name
2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

347.06308 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07036 172.0
[M+Na]+ 370.05230 179.4
[M-H]- 346.05580 167.0
[M+NH4]+ 365.09690 180.0
[M+K]+ 386.02624 177.5
[M+H-H2O]+ 330.06034 161.6
[M+HCOO]- 392.06128 192.5
[M+CH3COO]- 406.07693 205.1
[M+Na-2H]- 368.03775 174.3
[M]+ 347.06253 175.9
[M]- 347.06363 175.9
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

patents stripe