CID 131821177

Pe-nme2(18:2(9z,12z)/16:1(9z))

Structural Information

Molecular Formula
C41H76NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C41H76NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h13,15-16,18-20,39H,5-12,14,17,21-38H2,1-4H3,(H,45,46)/b15-13-,18-16-,20-19-
InChIKey
XYNHQXFDUYHSGW-FKDBMLBBSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

741.5309 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.53818 285.2
[M+Na]+ 764.52012 288.8
[M+NH4]+ 759.56472 291.8
[M+K]+ 780.49406 289.2
[M-H]- 740.52362 277.2
[M+Na-2H]- 762.50557 285.1
[M]+ 741.53035 284.8
[M]- 741.53145 284.8
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.