CID 52926974

Pg(22:0/17:2(9z,12z))

Structural Information

Molecular Formula
C45H85O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,42-43,46-47H,3-9,11,13-15,17,19-41H2,1-2H3,(H,50,51)/b12-10-,18-16-/t42-,43+/m0/s1
InChIKey
BMWNASROSNPYRT-CGFVQZOOSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.588 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.59528 295.7
[M+Na]+ 839.57722 294.7
[M-H]- 815.58072 285.5
[M+NH4]+ 834.62182 300.8
[M+K]+ 855.55116 299.7
[M+H-H2O]+ 799.58526 285.1
[M+HCOO]- 861.58620 291.2
[M+CH3COO]- 875.60185 293.7
[M+Na-2H]- 837.56267 271.7
[M]+ 816.58745 294.9
[M]- 816.58855 294.9
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.