CID 52927351

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

Structural Information

Molecular Formula
C39H73O9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C39H73O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(42)48-38(36-47-49(43,44)46-34-37(41)33-40)35-45-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,32,37-38,40-41H,3-8,10,12-14,16,18-29,31,33-36H2,1-2H3,(H,43,44)/b11-9-,17-15-,32-30-/t37-,38+/m0/s1
InChIKey
ZENQHNUGSYIXQN-YOBHXDRXSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.4992 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.50648 272.4
[M+Na]+ 739.48842 272.5
[M-H]- 715.49192 262.4
[M+NH4]+ 734.53302 275.3
[M+K]+ 755.46236 274.6
[M+H-H2O]+ 699.49646 261.7
[M+HCOO]- 761.49740 272.8
[M+CH3COO]- 775.51305 275.7
[M+Na-2H]- 737.47387 250.6
[M]+ 716.49865 269.8
[M]- 716.49975 269.8
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.