CID 497800

Ode-adfv

Structural Information

Molecular Formula
C28H52N5O5P
SMILES
CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C28H52N5O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36-21-22-38-39(34,35)25-37-20-18-33-24-32-26-27(29)30-23-31-28(26)33/h23-24H,2-22,25H2,1H3,(H,34,35)(H2,29,30,31)
InChIKey
PBECEUVSSRDJDR-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

569.3706 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.37788 246.0
[M+Na]+ 592.35982 245.5
[M-H]- 568.36332 239.7
[M+NH4]+ 587.40442 246.4
[M+K]+ 608.33376 240.7
[M+H-H2O]+ 552.36786 231.2
[M+HCOO]- 614.36880 263.6
[M+CH3COO]- 628.38445 255.8
[M+Na-2H]- 590.34527 241.8
[M]+ 569.37005 258.4
[M]- 569.37115 258.4
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

patents stripe