CID 131822109

Pa(22:5(4z,7z,10z,13z,16z)/16:0)

Structural Information

Molecular Formula
C41H71O8P
SMILES
CCCCCCCCCCCCCCCC(=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/C41H71O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,29,31,39H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H2,44,45,46)/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-/m1/s1
InChIKey
NZGBGJWTEFPFCB-XOOZPZCLSA-N
Compound name
[(2R)-2-hexadecanoyloxy-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

722.48865 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.49593 271.2
[M+Na]+ 745.47787 274.4
[M-H]- 721.48137 262.8
[M+NH4]+ 740.52247 276.6
[M+K]+ 761.45181 275.9
[M+H-H2O]+ 705.48591 261.6
[M+HCOO]- 767.48685 275.2
[M+CH3COO]- 781.50250 277.9
[M+Na-2H]- 743.46332 251.3
[M]+ 722.48810 268.9
[M]- 722.48920 268.9
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.