CID 6476824

Chembl48266

Structural Information

Molecular Formula
C15H16ClN4O7P
SMILES
COC\1=C(C(=O)O/C1=C\C(N2C=NC3=C2N=CN=C3Cl)P(=O)(OC)OC)OC
InChI
InChI=1S/C15H16ClN4O7P/c1-23-11-8(27-15(21)12(11)24-2)5-9(28(22,25-3)26-4)20-7-19-10-13(16)17-6-18-14(10)20/h5-7,9H,1-4H3/b8-5-
InChIKey
KMHTYHHUTHPWPP-YVMONPNESA-N
Compound name
(5Z)-5-[2-(6-chloropurin-9-yl)-2-dimethoxyphosphorylethylidene]-3,4-dimethoxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.04453 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05181 190.6
[M+Na]+ 453.03375 200.6
[M-H]- 429.03725 194.5
[M+NH4]+ 448.07835 199.5
[M+K]+ 469.00769 200.0
[M+H-H2O]+ 413.04179 180.3
[M+HCOO]- 475.04273 208.6
[M+CH3COO]- 489.05838 223.3
[M+Na-2H]- 451.01920 189.4
[M]+ 430.04398 203.3
[M]- 430.04508 203.3
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.