CID 52927316

Pg(o-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C48H89O9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[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/C48H89O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,46-47,49-50H,3-10,12,14-16,18,20-22,25-27,29,31-45H2,1-2H3,(H,52,53)/b13-11-,19-17-,24-23-,30-28-/t46-,47+/m0/s1
InChIKey
MBXHAPZJUQRVJY-XEAUEXCQSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-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

840.62445 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.63173 298.8
[M+Na]+ 863.61367 297.9
[M-H]- 839.61717 286.1
[M+NH4]+ 858.65827 301.8
[M+K]+ 879.58761 303.2
[M+H-H2O]+ 823.62171 287.2
[M+HCOO]- 885.62265 296.6
[M+CH3COO]- 899.63830 298.2
[M+Na-2H]- 861.59912 274.0
[M]+ 840.62390 297.1
[M]- 840.62500 297.1
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.