CID 52929040

Pa(18:4(6z,9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C41H63O8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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/C41H63O8P/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/h5-8,11-14,17-19,21-22,24-25,27-28,30,39H,3-4,9-10,15-16,20,23,26,29,31-38H2,1-2H3,(H2,44,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t39-/m1/s1
InChIKey
XTVSWMSVQCETKB-YPMBEWOFSA-N
Compound name
[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]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

714.4261 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.43338 264.9
[M+Na]+ 737.41532 270.5
[M-H]- 713.41882 259.8
[M+NH4]+ 732.45992 271.7
[M+K]+ 753.38926 270.1
[M+H-H2O]+ 697.42336 255.5
[M+HCOO]- 759.42430 272.3
[M+CH3COO]- 773.43995 272.9
[M+Na-2H]- 735.40077 246.9
[M]+ 714.42555 261.8
[M]- 714.42665 261.8
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.