CID 131766307

Tracylglycerol(20:5/22:6/22:6)

Structural Information

Molecular Formula
C67H96O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-38,41-43,45-47,50-52,54-55,64H,4-6,13-15,22-24,31-32,35,39-40,44,48-49,53,56-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,41-38-,45-42-,46-43-,50-47-,54-51-,55-52-/t64-/m0/s1
InChIKey
JSWAQOSPCMGEOW-UNMBGLGMSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

996.7207 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.727976 326.5
[M+Na]+ 1019.709918 337.8
[M-H]- 995.713424 318.3
[M+NH4]+ 1014.754523 338.6
[M+K]+ 1035.683858 343.7
[M+H-H2O]+ 979.717960 326.5
[M+HCOO]- 1041.718901 331.3
[M+CH3COO]- 1055.734551 326.7
[M+Na-2H]- 1017.695366 308.0
[M]+ 996.72015142 326.4
[M]- 996.72124858 326.4
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.