CID 135508819

Ak 10

Structural Information

Molecular Formula
C44H67N5O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2COCCOC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H67N5O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(50)46-44-47-42-41(43(52)48-44)45-37-49(42)38-53-35-36-54-40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37H,3-10,15-16,21-22,27-36,38H2,1-2H3,(H2,46,47,48,50,52)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
InChIKey
ZADXXOXCDHZDIX-HUYIQXHZSA-N
Compound name
2-[[2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]-6-oxo-1H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.5142 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.52148 291.6
[M+Na]+ 768.50342 283.0
[M-H]- 744.50692 259.9
[M+NH4]+ 763.54802 271.4
[M+K]+ 784.47736 276.0
[M+H-H2O]+ 728.51146 277.7
[M+HCOO]- 790.51240 281.1
[M+CH3COO]- 804.52805 286.4
[M+Na-2H]- 766.48887 281.0
[M]+ 745.51365 263.5
[M]- 745.51475 263.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.