CID 135461991

Chembl195171

Structural Information

Molecular Formula
C11H14N5O6P
SMILES
C1/C(=C\N2C=NC3=C2N=C(NC3=O)N)/C1(CO)COP(=O)(O)O
InChI
InChI=1S/C11H14N5O6P/c12-10-14-8-7(9(18)15-10)13-5-16(8)2-6-1-11(6,3-17)4-22-23(19,20)21/h2,5,17H,1,3-4H2,(H2,19,20,21)(H3,12,14,15,18)/b6-2+
InChIKey
SQZGLGQWGAQMCL-QHHAFSJGSA-N
Compound name
[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.06818 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07546 182.9
[M+Na]+ 366.05740 193.8
[M-H]- 342.06090 180.8
[M+NH4]+ 361.10200 188.4
[M+K]+ 382.03134 187.0
[M+H-H2O]+ 326.06544 174.9
[M+HCOO]- 388.06638 202.0
[M+CH3COO]- 402.08203 204.1
[M+Na-2H]- 364.04285 185.1
[M]+ 343.06763 186.8
[M]- 343.06873 186.8
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.