CID 52926697

Pg(18:4(6z,9z,12z,15z)/16:1(9z))

Structural Information

Molecular Formula
C40H69O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C40H69O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,21,23,37-38,41-42H,3-4,6,8-10,12,15,19-20,22,24-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-14-,18-17-,23-21-/t37-,38+/m0/s1
InChIKey
JHUBQWUVDIOQQV-TYLFEIDBSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.4628 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.47008 273.8
[M+Na]+ 763.45202 275.5
[M-H]- 739.45552 268.0
[M+NH4]+ 758.49662 280.0
[M+K]+ 779.42596 277.0
[M+H-H2O]+ 723.46006 263.8
[M+HCOO]- 785.46100 273.8
[M+CH3COO]- 799.47665 277.2
[M+Na-2H]- 761.43747 253.3
[M]+ 740.46225 271.8
[M]- 740.46335 271.8
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.