CID 131762966

1-nervonoyl-2-osbondoyl-3-docosadienoyl-glycerol

Structural Information

Molecular Formula
C71H122O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-30,37,41,47,50,56,59,68H,4-16,19,22-24,31-36,38-40,42-46,48-49,51-55,57-58,60-67H2,1-3H3/b20-17-,21-18-,28-25-,29-26-,30-27-,41-37-,50-47-,59-56-/t68-/m1/s1
InChIKey
ASFDQVCZRFBLGO-VIYIVDEWSA-N
Compound name
[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1070.9242 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.9315 358.5
[M+Na]+ 1093.9134 359.2
[M+NH4]+ 1088.9580 360.3
[M+K]+ 1109.8874 364.9
[M-H]- 1069.9169 340.8
[M+Na-2H]- 1091.8989 350.3
[M]+ 1070.9237 355.4
[M]- 1070.9247 355.4
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.