CID 52928967

Pa(18:3(6z,9z,12z)/17:2(9z,12z))

Structural Information

Molecular Formula
C38H65O8P
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\CCCC
InChI
InChI=1S/C38H65O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10-13,16-19,22,24,36H,3-9,14-15,20-21,23,25-35H2,1-2H3,(H2,41,42,43)/b12-10-,13-11-,18-16-,19-17-,24-22-/t36-/m1/s1
InChIKey
MCEVLACXRNNURA-ILXPCRSVSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.4417 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.44898 261.4
[M+Na]+ 703.43092 265.1
[M-H]- 679.43442 254.2
[M+NH4]+ 698.47552 266.9
[M+K]+ 719.40486 265.4
[M+H-H2O]+ 663.43896 252.1
[M+HCOO]- 725.43990 266.6
[M+CH3COO]- 739.45555 269.7
[M+Na-2H]- 701.41637 242.7
[M]+ 680.44115 258.9
[M]- 680.44225 258.9
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.