CID 9543937

Dg(22:0/22:3/0:0)[iso2]

Structural Information

Molecular Formula
C47H86O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,45,48H,3-11,13,15-17,19,21-23,25,27-44H2,1-2H3/b14-12-,20-18-,26-24-/t45-/m0/s1
InChIKey
KUBNLJYNAJUYCG-SFKOBDJNSA-N
Compound name
[(2S)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.6475 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.65478 286.1
[M+Na]+ 753.63672 290.6
[M-H]- 729.64022 270.2
[M+NH4]+ 748.68132 288.8
[M+K]+ 769.61066 295.3
[M+H-H2O]+ 713.64476 285.2
[M+HCOO]- 775.64570 286.3
[M+CH3COO]- 789.66135 287.3
[M+Na-2H]- 751.62217 266.7
[M]+ 730.64695 285.0
[M]- 730.64805 285.0
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.