CID 131822007

Pa(20:3(5z,8z,11z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H73O8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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/C45H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1
InChIKey
VYWOATBGDDWZRN-BREMWEBISA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]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

772.50433 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.51161 278.9
[M+Na]+ 795.49355 283.2
[M-H]- 771.49705 271.5
[M+NH4]+ 790.53815 285.3
[M+K]+ 811.46749 285.0
[M+H-H2O]+ 755.50159 269.0
[M+HCOO]- 817.50253 283.9
[M+CH3COO]- 831.51818 285.0
[M+Na-2H]- 793.47900 258.9
[M]+ 772.50378 276.4
[M]- 772.50488 276.4
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.