CID 52927085

Pg(22:6(4z,7z,10z,13z,16z,19z)/14:1(9z))

Structural Information

Molecular Formula
C42H69O10P
SMILES
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C42H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,27,29,39-40,43-44H,3-4,6,8-9,14-15,18,21,23,25-26,28,30-38H2,1-2H3,(H,47,48)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,29-27-/t39-,40+/m0/s1
InChIKey
CUBBBYWUUPFVQI-AFPSGVGQSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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

1
Patents

764.4628 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.47008 276.7
[M+Na]+ 787.45202 279.3
[M-H]- 763.45552 271.8
[M+NH4]+ 782.49662 283.5
[M+K]+ 803.42596 280.6
[M+H-H2O]+ 747.46006 266.7
[M+HCOO]- 809.46100 277.7
[M+CH3COO]- 823.47665 280.1
[M+Na-2H]- 785.43747 256.4
[M]+ 764.46225 274.5
[M]- 764.46335 274.5
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.