CID 52929009

Pa(18:3(9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C41H65O8P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24,28,30,39H,3-4,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1
InChIKey
JRYUOXHVQSVURC-CBWGZERYSA-N
Compound name
[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

716.4417 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.44898 266.3
[M+Na]+ 739.43092 271.3
[M-H]- 715.43442 260.4
[M+NH4]+ 734.47552 272.8
[M+K]+ 755.40486 271.4
[M+H-H2O]+ 699.43896 256.8
[M+HCOO]- 761.43990 272.9
[M+CH3COO]- 775.45555 274.1
[M+Na-2H]- 737.41637 247.9
[M]+ 716.44115 263.4
[M]- 716.44225 263.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.