CID 52926949

Pg(21:0/17:2(9z,12z))

Structural Information

Molecular Formula
C44H83O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C44H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,41-42,45-46H,3-9,11,13-15,17,19-40H2,1-2H3,(H,49,50)/b12-10-,18-16-/t41-,42+/m0/s1
InChIKey
UWOHEJVGXRQSNC-RSCJZPNZSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.5724 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.57968 292.6
[M+Na]+ 825.56162 291.8
[M-H]- 801.56512 282.7
[M+NH4]+ 820.60622 297.7
[M+K]+ 841.53556 296.3
[M+H-H2O]+ 785.56966 282.0
[M+HCOO]- 847.57060 288.5
[M+CH3COO]- 861.58625 291.1
[M+Na-2H]- 823.54707 268.9
[M]+ 802.57185 291.7
[M]- 802.57295 291.7
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.