CID 52926475

Pg(16:1(9z)/17:2(9z,12z))

Structural Information

Molecular Formula
C39H71O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C39H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,14-17,36-37,40-41H,3-8,10,12-13,18-35H2,1-2H3,(H,44,45)/b11-9-,16-14-,17-15-/t36-,37+/m0/s1
InChIKey
QRCMJMWRUPTXIC-APSJYFHLSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.4785 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48578 274.5
[M+Na]+ 753.46772 275.1
[M-H]- 729.47122 267.4
[M+NH4]+ 748.51232 280.0
[M+K]+ 769.44166 277.1
[M+H-H2O]+ 713.47576 264.5
[M+HCOO]- 775.47670 273.1
[M+CH3COO]- 789.49235 276.9
[M+Na-2H]- 751.45317 253.3
[M]+ 730.47795 272.7
[M]- 730.47905 272.7
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.