CID 52926579

Pg(18:0/17:2(9z,12z))

Structural Information

Molecular Formula
C41H77O10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C41H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39,42-43H,3-9,11,13-15,17,19-37H2,1-2H3,(H,46,47)/b12-10-,18-16-/t38-,39+/m0/s1
InChIKey
VUQMWUFZWCTAEB-DCXNFYAISA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.52545 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.53273 283.0
[M+Na]+ 783.51467 282.7
[M-H]- 759.51817 274.3
[M+NH4]+ 778.55927 288.2
[M+K]+ 799.48861 286.0
[M+H-H2O]+ 743.52271 272.8
[M+HCOO]- 805.52365 280.1
[M+CH3COO]- 819.53930 283.3
[M+Na-2H]- 781.50012 260.5
[M]+ 760.52490 281.7
[M]- 760.52600 281.7
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.