CID 52927354

Pg(p-16:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C40H73O9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H73O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,31,33,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-30,32,34-37H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-,33-31-/t38-,39+/m0/s1
InChIKey
CRBKJNRPUGKWES-AHQNGQGWSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.4992 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.50648 273.6
[M+Na]+ 751.48842 274.1
[M-H]- 727.49192 264.0
[M+NH4]+ 746.53302 276.7
[M+K]+ 767.46236 276.1
[M+H-H2O]+ 711.49646 262.8
[M+HCOO]- 773.49740 274.4
[M+CH3COO]- 787.51305 277.2
[M+Na-2H]- 749.47387 251.9
[M]+ 728.49865 270.9
[M]- 728.49975 270.9
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.