CID 135508820

Ak 11

Structural Information

Molecular Formula
C44H71N5O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2COCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H71N5O5/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/h11-14,17-20,37H,3-10,15-16,21-36,38H2,1-2H3,(H2,46,47,48,50,52)/b13-11-,14-12-,19-17-,20-18-
InChIKey
UWBQWHGDYMGKCC-MAZCIEHSSA-N
Compound name
2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-6-oxo-1H-purin-9-yl]methoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.54553 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.55281 293.2
[M+Na]+ 772.53475 285.3
[M-H]- 748.53825 261.8
[M+NH4]+ 767.57935 274.2
[M+K]+ 788.50869 278.0
[M+H-H2O]+ 732.54279 279.0
[M+HCOO]- 794.54373 282.9
[M+CH3COO]- 808.55938 288.5
[M+Na-2H]- 770.52020 282.6
[M]+ 749.54498 267.3
[M]- 749.54608 267.3
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.