CID 52927395

Pg(p-18:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C46H83O9P
SMILES
CCCCCCCCCCCCCCCC/C=C\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/C46H83O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,39,44-45,47-48H,3-10,12,14-16,18,20-21,24-25,27,29-36,38,40-43H2,1-2H3,(H,50,51)/b13-11-,19-17-,23-22-,28-26-,39-37-/t44-,45+/m0/s1
InChIKey
HIMPSALVGQOISE-VNWREHHXSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-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

810.57745 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.58473 290.5
[M+Na]+ 833.56667 290.6
[M-H]- 809.57017 279.5
[M+NH4]+ 828.61127 293.9
[M+K]+ 849.54061 294.6
[M+H-H2O]+ 793.57471 279.2
[M+HCOO]- 855.57565 289.9
[M+CH3COO]- 869.59130 291.9
[M+Na-2H]- 831.55212 267.0
[M]+ 810.57690 288.3
[M]- 810.57800 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.