CID 135480220

Chembl294504

Structural Information

Molecular Formula
C24H44N5O5P
SMILES
CC(C)CCCCCOP(=O)(COCCN1C=NC2=C1C(=O)NC(=N2)N)OCCCCCC(C)C
InChI
InChI=1S/C24H44N5O5P/c1-19(2)11-7-5-9-14-33-35(31,34-15-10-6-8-12-20(3)4)18-32-16-13-29-17-26-22-21(29)23(30)28-24(25)27-22/h17,19-20H,5-16,18H2,1-4H3,(H3,25,27,28,30)
InChIKey
TURNFGMFKYTMAP-UHFFFAOYSA-N
Compound name
2-amino-7-[2-[bis(6-methylheptoxy)phosphorylmethoxy]ethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.308 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.31528 231.0
[M+Na]+ 536.29722 233.1
[M-H]- 512.30072 226.4
[M+NH4]+ 531.34182 234.0
[M+K]+ 552.27116 229.7
[M+H-H2O]+ 496.30526 218.0
[M+HCOO]- 558.30620 248.4
[M+CH3COO]- 572.32185 246.8
[M+Na-2H]- 534.28267 225.8
[M]+ 513.30745 240.8
[M]- 513.30855 240.8
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.