CID 131766305

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

Structural Information

Molecular Formula
C65H94O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,32,35-37,39-41,44-46,48-50,53,62H,4-6,13-15,22-24,31,33-34,38,42-43,47,51-52,54-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,40-37-,44-41-,48-45-,49-46-,53-50-
InChIKey
HLSOFSNKDKPAGW-JBKGOFQVSA-N
Compound name
1,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

970.705 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.71228 322.2
[M+Na]+ 993.69422 333.2
[M-H]- 969.69772 313.9
[M+NH4]+ 988.73882 333.9
[M+K]+ 1009.6682 338.8
[M+H-H2O]+ 953.70226 322.3
[M+HCOO]- 1015.7032 326.9
[M+CH3COO]- 1029.7189 322.8
[M+Na-2H]- 991.67967 303.9
[M]+ 970.70445 321.9
[M]- 970.70555 321.9
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.