CID 131822112

Pa(22:5(4z,7z,10z,13z,16z)/18:1(11z))

Structural Information

Molecular Formula
C43H73O8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,25,27,31,33,41H,3-10,12,15,18,20,23-24,26,28-30,32,34-40H2,1-2H3,(H2,46,47,48)/b13-11-,16-14-,19-17-,22-21-,27-25-,33-31-/t41-/m1/s1
InChIKey
FJKBTJMLGLJQSX-UPPQRRTDSA-N
Compound name
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

748.50433 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.51161 275.9
[M+Na]+ 771.49355 279.3
[M-H]- 747.49705 267.5
[M+NH4]+ 766.53815 281.6
[M+K]+ 787.46749 281.2
[M+H-H2O]+ 731.50159 266.1
[M+HCOO]- 793.50253 279.9
[M+CH3COO]- 807.51818 282.0
[M+Na-2H]- 769.47900 255.6
[M]+ 748.50378 273.5
[M]- 748.50488 273.5
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.