CID 52928972

Pa(18:3(6z,9z,12z)/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C39H65O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H65O8P/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/h6,8,11-14,17-20,23,25,37H,3-5,7,9-10,15-16,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-/t37-/m1/s1
InChIKey
TWGHPDKJWDJGNI-UEJJDHNXSA-N
Compound name
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

692.4417 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.44898 263.4
[M+Na]+ 715.43092 266.5
[M+NH4]+ 710.47552 267.2
[M+K]+ 731.40486 266.6
[M-H]- 691.43442 255.4
[M+Na-2H]- 713.41637 264.4
[M]+ 692.44115 262.4
[M]- 692.44225 262.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.