CID 131766403

1-docosahexaenoyl-2-vaccenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C61H106O5
SMILES
CCCCCCCCCCCCCCCCCCOC[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/C61H106O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h7,10,16,19,21,24-25,28,31-32,36,39,45,48,59H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-30,33-35,37-38,40-44,46-47,49-58H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,32-31-,39-36-,48-45-/t59-/m1/s1
InChIKey
ZEIYYFJTSWMLTA-UJUKEXKMSA-N
Compound name
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] (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

918.804 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.81128 322.1
[M+Na]+ 941.79322 327.7
[M-H]- 917.79672 304.8
[M+NH4]+ 936.83782 328.3
[M+K]+ 957.76716 336.2
[M+H-H2O]+ 901.80126 321.4
[M+HCOO]- 963.80220 322.4
[M+CH3COO]- 977.81785 321.1
[M+Na-2H]- 939.77867 300.3
[M]+ 918.80345 322.6
[M]- 918.80455 322.6
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.