CID 135435109

Chembl372938

Structural Information

Molecular Formula
C11H12N5O5P
SMILES
C1/C(=C/N2C=NC3=C2N=C(NC3=O)N)/C14COP(=O)(OC4)O
InChI
InChI=1S/C11H12N5O5P/c12-10-14-8-7(9(17)15-10)13-5-16(8)2-6-1-11(6)3-20-22(18,19)21-4-11/h2,5H,1,3-4H2,(H,18,19)(H3,12,14,15,17)/b6-2-
InChIKey
IFLZCFZSKLISNX-KXFIGUGUSA-N
Compound name
2-amino-9-[(Z)-(6-hydroxy-6-oxo-5,7-dioxa-6lambda5-phosphaspiro[2.5]octan-2-ylidene)methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.05762 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06490 181.2
[M+Na]+ 348.04684 193.7
[M-H]- 324.05034 184.5
[M+NH4]+ 343.09144 188.2
[M+K]+ 364.02078 190.3
[M+H-H2O]+ 308.05488 171.5
[M+HCOO]- 370.05582 199.3
[M+CH3COO]- 384.07147 190.6
[M+Na-2H]- 346.03229 183.5
[M]+ 325.05707 183.8
[M]- 325.05817 183.8
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.