CID 131761236

1-eicosenoyl-2-vaccenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C63H106O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-26,28-29,31,33,38,41,47,50,60H,4-6,8-9,11-15,17-18,20,22-23,27,30,32,34-37,39-40,42-46,48-49,51-59H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,29-26-,33-31-,41-38-,50-47-/t60-/m0/s1
InChIKey
VXEUWHHXKKJFHJ-NAIBVRFTSA-N
Compound name
[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

958.79895 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.80623 334.3
[M+Na]+ 981.78817 335.7
[M+NH4]+ 976.83277 336.3
[M+K]+ 997.76211 340.0
[M-H]- 957.79167 319.1
[M+Na-2H]- 979.77362 328.5
[M]+ 958.79840 331.8
[M]- 958.79950 331.8
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.