CID 53479670

Pe(18:2(9z,12z)/p-18:0)

Structural Information

Molecular Formula
C41H78NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,33,36,40H,3-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,36-33-/t40-/m1/s1
InChIKey
PTTOPPWTEHEDTA-PISDLAQISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

727.5516 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.55888 276.9
[M+Na]+ 750.54082 280.8
[M+NH4]+ 745.58542 280.4
[M+K]+ 766.51476 280.9
[M-H]- 726.54432 265.8
[M+Na-2H]- 748.52627 276.2
[M]+ 727.55105 275.2
[M]- 727.55215 275.2
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.