CID 52924344

Pe(18:1(9z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C41H74NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,39H,3-11,13,15-16,21-23,25,27-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-,26-24-/t39-/m1/s1
InChIKey
NUDNBLVZKRNECC-HBPDZYQMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

739.5152 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.52248 275.8
[M+Na]+ 762.50442 280.2
[M-H]- 738.50792 268.7
[M+NH4]+ 757.54902 281.2
[M+K]+ 778.47836 280.8
[M+H-H2O]+ 722.51246 265.8
[M+HCOO]- 784.51340 277.9
[M+CH3COO]- 798.52905 286.1
[M+Na-2H]- 760.48987 255.6
[M]+ 739.51465 271.7
[M]- 739.51575 271.7
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.