CID 472236

Chembl293418

Structural Information

Molecular Formula
C24H45N6O4P
SMILES
CC(C)CCCCCOP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)N)OCCCCCC(C)C
InChI
InChI=1S/C24H45N6O4P/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,(H4,25,26,28,29)
InChIKey
ZPPGGIQIJAEEKK-UHFFFAOYSA-N
Compound name
9-[2-[bis(6-methylheptoxy)phosphorylmethoxy]ethyl]purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.324 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.33128 231.8
[M+Na]+ 535.31322 233.4
[M-H]- 511.31672 228.1
[M+NH4]+ 530.35782 235.1
[M+K]+ 551.28716 230.5
[M+H-H2O]+ 495.32126 218.4
[M+HCOO]- 557.32220 250.8
[M+CH3COO]- 571.33785 252.4
[M+Na-2H]- 533.29867 226.7
[M]+ 512.32345 241.1
[M]- 512.32455 241.1
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.