CID 472237

Chembl62595

Structural Information

Molecular Formula
C24H43ClN5O4P
SMILES
CC(C)CCCCCOP(=O)(COCCN1C=NC2=C1N=C(N=C2Cl)N)OCCCCCC(C)C
InChI
InChI=1S/C24H43ClN5O4P/c1-19(2)11-7-5-9-14-33-35(31,34-15-10-6-8-12-20(3)4)18-32-16-13-30-17-27-21-22(25)28-24(26)29-23(21)30/h17,19-20H,5-16,18H2,1-4H3,(H2,26,28,29)
InChIKey
ISTHSRUPXRGNIN-UHFFFAOYSA-N
Compound name
9-[2-[bis(6-methylheptoxy)phosphorylmethoxy]ethyl]-6-chloropurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.2741 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.28138 233.2
[M+Na]+ 554.26332 236.7
[M-H]- 530.26682 230.0
[M+NH4]+ 549.30792 237.4
[M+K]+ 570.23726 232.2
[M+H-H2O]+ 514.27136 220.3
[M+HCOO]- 576.27230 247.3
[M+CH3COO]- 590.28795 250.8
[M+Na-2H]- 552.24877 227.9
[M]+ 531.27355 246.2
[M]- 531.27465 246.2
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.