CID 135508863

[(2s,4s)-4-[(2-amino-6-oxo-1h-purin-9-yl)methyl]-1,3-dioxan-2-yl]phosphonic acid

Structural Information

Molecular Formula
C10H14N5O6P
SMILES
C1CO[C@@H](O[C@@H]1CN2C=NC3=C2N=C(NC3=O)N)P(=O)(O)O
InChI
InChI=1S/C10H14N5O6P/c11-9-13-7-6(8(16)14-9)12-4-15(7)3-5-1-2-20-10(21-5)22(17,18)19/h4-5,10H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,10-/m0/s1
InChIKey
WDQSFDCNDDGROA-RRAGMBSWSA-N
Compound name
[(2S,4S)-4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-1,3-dioxan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.06818 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07546 174.7
[M+Na]+ 354.05740 182.1
[M-H]- 330.06090 173.7
[M+NH4]+ 349.10200 180.6
[M+K]+ 370.03134 180.8
[M+H-H2O]+ 314.06544 163.7
[M+HCOO]- 376.06638 190.9
[M+CH3COO]- 390.08203 202.4
[M+Na-2H]- 352.04285 176.3
[M]+ 331.06763 173.4
[M]- 331.06873 173.4
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.