CID 52926549

Pg(17:2(9z,12z)/16:0)

Structural Information

Molecular Formula
C39H73O10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C39H73O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h9,11,15,17,36-37,40-41H,3-8,10,12-14,16,18-35H2,1-2H3,(H,44,45)/b11-9-,17-15-/t36-,37+/m0/s1
InChIKey
XORDNGITMCRKGR-KXPYAKHJSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.49414 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.50142 276.5
[M+Na]+ 755.48336 276.6
[M-H]- 731.48686 268.6
[M+NH4]+ 750.52796 281.7
[M+K]+ 771.45730 279.0
[M+H-H2O]+ 715.49140 266.5
[M+HCOO]- 777.49234 274.4
[M+CH3COO]- 791.50799 278.1
[M+Na-2H]- 753.46881 254.8
[M]+ 732.49359 275.0
[M]- 732.49469 275.0
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.