CID 52926822

Pg(20:1(11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H81O10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t45-,46+/m0/s1
InChIKey
UTXXKYMLBDGHPQ-LRNWPYLNSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

848.55676 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.56404 295.3
[M+Na]+ 871.54598 296.8
[M-H]- 847.54948 288.1
[M+NH4]+ 866.59058 302.0
[M+K]+ 887.51992 300.6
[M+H-H2O]+ 831.55402 284.7
[M+HCOO]- 893.55496 293.9
[M+CH3COO]- 907.57061 295.9
[M+Na-2H]- 869.53143 272.6
[M]+ 848.55621 294.0
[M]- 848.55731 294.0
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

patents stripe