CID 52926541

Pg(17:1(9z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H79O10P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25,27,42-43,46-47H,3-10,12,14-15,20,23-24,26,28-41H2,1-2H3,(H,50,51)/b13-11-,18-16-,19-17-,22-21-,27-25-/t42-,43+/m0/s1
InChIKey
HOBWQAISHKANEQ-RXKUTMKKSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.5411 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.54838 289.7
[M+Na]+ 833.53032 290.5
[M-H]- 809.53382 282.0
[M+NH4]+ 828.57492 295.7
[M+K]+ 849.50426 294.0
[M+H-H2O]+ 793.53836 279.2
[M+HCOO]- 855.53930 287.7
[M+CH3COO]- 869.55495 290.3
[M+Na-2H]- 831.51577 267.1
[M]+ 810.54055 288.3
[M]- 810.54165 288.3
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.