CID 52926649

Pg(18:3(6z,9z,12z)/19:1(9z))

Structural Information

Molecular Formula
C43H77O10P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C43H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24,26,40-41,44-45H,3-11,13,15-17,22-23,25,27-39H2,1-2H3,(H,48,49)/b14-12-,20-18-,21-19-,26-24-/t40-,41+/m0/s1
InChIKey
ZICMPZSCEMCHDK-QWWSJZNYSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.52545 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.53273 285.3
[M+Na]+ 807.51467 285.9
[M-H]- 783.51817 277.5
[M+NH4]+ 802.55927 291.1
[M+K]+ 823.48861 289.1
[M+H-H2O]+ 767.52271 275.0
[M+HCOO]- 829.52365 283.3
[M+CH3COO]- 843.53930 286.3
[M+Na-2H]- 805.50012 263.0
[M]+ 784.52490 283.8
[M]- 784.52600 283.8
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.