CID 52928892

Pa(17:2(9z,12z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C40H65O8P
SMILES
CCCC/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/C40H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,38H,3-4,6,8-9,14-15,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t38-/m1/s1
InChIKey
HOLFBKHDOFJAJE-GXUINMNTSA-N
Compound name
[(2R)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.4417 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.44898 264.6
[M+Na]+ 727.43092 269.2
[M-H]- 703.43442 258.3
[M+NH4]+ 722.47552 270.8
[M+K]+ 743.40486 269.3
[M+H-H2O]+ 687.43896 255.2
[M+HCOO]- 749.43990 270.7
[M+CH3COO]- 763.45555 272.6
[M+Na-2H]- 725.41637 246.1
[M]+ 704.44115 261.9
[M]- 704.44225 261.9
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.