CID 52926544

Pg(17:2(9z,12z)/13:0)

Structural Information

Molecular Formula
C36H67O10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C36H67O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-14-12-10-8-6-4-2/h9,11,15-16,33-34,37-38H,3-8,10,12-14,17-32H2,1-2H3,(H,41,42)/b11-9-,16-15-/t33-,34+/m0/s1
InChIKey
JQYRHUHAXKEJEA-QFRSFYABSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.4472 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.45448 266.7
[M+Na]+ 713.43642 267.2
[M-H]- 689.43992 259.9
[M+NH4]+ 708.48102 271.8
[M+K]+ 729.41036 268.4
[M+H-H2O]+ 673.44446 256.9
[M+HCOO]- 735.44540 265.7
[M+CH3COO]- 749.46105 270.1
[M+Na-2H]- 711.42187 246.1
[M]+ 690.44665 264.8
[M]- 690.44775 264.8
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.