CID 52926662

Pg(18:3(9z,12z,15z)/12:0)

Structural Information

Molecular Formula
C36H65O10P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C36H65O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,33-34,37-38H,3-4,6,8-10,12,14,17-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-/t33-,34+/m0/s1
InChIKey
DZIGMPJQHASNDA-LEOPJKEOSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.4315 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.43878 264.6
[M+Na]+ 711.42072 265.8
[M-H]- 687.42422 258.7
[M+NH4]+ 706.46532 270.1
[M+K]+ 727.39466 266.5
[M+H-H2O]+ 671.42876 254.9
[M+HCOO]- 733.42970 264.5
[M+CH3COO]- 747.44535 268.8
[M+Na-2H]- 709.40617 244.6
[M]+ 688.43095 262.5
[M]- 688.43205 262.5
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.