CID 131821940

Pa(18:2(9z,12z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C43H71O8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,32,34,41H,3-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1
InChIKey
VFBAYUDOFOONJQ-HYZCKEEGSA-N
Compound name
[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (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

746.48865 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.49593 274.2
[M+Na]+ 769.47787 278.2
[M-H]- 745.48137 266.7
[M+NH4]+ 764.52247 280.3
[M+K]+ 785.45181 279.6
[M+H-H2O]+ 729.48591 264.5
[M+HCOO]- 791.48685 279.1
[M+CH3COO]- 805.50250 280.8
[M+Na-2H]- 767.46332 254.5
[M]+ 746.48810 271.7
[M]- 746.48920 271.7
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.