CID 9546067

Tg(20:3/20:5/22:1)[iso6]

Structural Information

Molecular Formula
C65H108O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-30,36,38-39,41,47,50,62H,4-8,10-11,13-16,19,22-24,31-35,37,40,42-46,48-49,51-61H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,41-38-,50-47-/t62-/m1/s1
InChIKey
KBZBXHUOEHHGBE-DLKWIREBSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

984.8146 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.821876 330.5
[M+Na]+ 1007.803818 337.4
[M-H]- 983.807324 316.5
[M+NH4]+ 1002.848423 340.1
[M+K]+ 1023.777758 346.4
[M+H-H2O]+ 967.811860 330.4
[M+HCOO]- 1029.812801 329.5
[M+CH3COO]- 1043.828451 329.6
[M+Na-2H]- 1005.789266 309.2
[M]+ 984.81405142 331.9
[M]- 984.81514858 331.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.