CID 131820479

Pe-nme(20:3(5z,8z,11z)/14:1(9z))

Structural Information

Molecular Formula
C40H72NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C40H72NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-22-15-13-11-9-7-5-2/h11,13,17-18,20-21,24,26,38,41H,4-10,12,14-16,19,22-23,25,27-37H2,1-3H3,(H,44,45)/b13-11-,18-17-,21-20-,26-24-
InChIKey
DPEMBTRCVYSRGX-KXGNKILUSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

725.4996 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.50688 277.1
[M+Na]+ 748.48882 281.5
[M+NH4]+ 743.53342 282.2
[M+K]+ 764.46276 281.4
[M-H]- 724.49232 269.3
[M+Na-2H]- 746.47427 277.5
[M]+ 725.49905 276.6
[M]- 725.50015 276.6
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.