CID 131822188

Pa(24:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C49H87O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,32,34,38,40,47H,3-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3,(H2,52,53,54)/b14-12-,20-18-,28-25-,34-32-,40-38-/t47-/m1/s1
InChIKey
AJFDNMLADAGEEY-SJSXIEAESA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

834.61383 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.62111 299.1
[M+Na]+ 857.60305 300.8
[M+NH4]+ 852.64765 302.6
[M+K]+ 873.57699 302.8
[M-H]- 833.60655 287.0
[M+Na-2H]- 855.58850 296.4
[M]+ 834.61328 297.1
[M]- 834.61438 297.1
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.