CID 131822156

Pa(22:5(7z,10z,13z,16z,19z)/24:0)

Structural Information

Molecular Formula
C49H87O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,47H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3,(H2,52,53,54)/b8-6-,14-12-,20-18-,27-25-,33-31-/t47-/m1/s1
InChIKey
PJDKNNWVKKWYRY-XSTMBPSBSA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

834.61383 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.62111 296.3
[M+Na]+ 857.60305 298.0
[M-H]- 833.60655 284.8
[M+NH4]+ 852.64765 301.6
[M+K]+ 873.57699 302.9
[M+H-H2O]+ 817.61109 285.9
[M+HCOO]- 879.61203 297.2
[M+CH3COO]- 893.62768 299.1
[M+Na-2H]- 855.58850 273.3
[M]+ 834.61328 294.8
[M]- 834.61438 294.8
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.