CID 131821910

Pa(18:1(11z)/18:2(9z,12z))

Structural Information

Molecular Formula
C39H71O8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,37H,3-11,16-17,19,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,15-13-,20-18-/t37-/m1/s1
InChIKey
LLFPTBKVNCZYKQ-HWLLIEKQSA-N
Compound name
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

698.48865 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.49593 269.8
[M+Na]+ 721.47787 271.5
[M+NH4]+ 716.52247 273.6
[M+K]+ 737.45181 271.9
[M-H]- 697.48137 259.5
[M+Na-2H]- 719.46332 269.5
[M]+ 698.48810 267.9
[M]- 698.48920 267.9
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.