CID 131766401

Tracylglycerol(22:6/16:1/18:0)

Structural Information

Molecular Formula
C59H102O5
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)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C59H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-37-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,30-31,35,37,43,46,57H,4-6,8-9,11-15,17-18,20,22-23,26,28-29,32-34,36,38-42,44-45,47-56H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,31-30-,37-35-,46-43-/t57-/m1/s1
InChIKey
CVQZJGILQWPKRW-PCOBVVDTSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-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

890.7727 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.77998 316.4
[M+Na]+ 913.76192 322.4
[M-H]- 889.76542 299.8
[M+NH4]+ 908.80652 322.6
[M+K]+ 929.73586 330.0
[M+H-H2O]+ 873.76996 315.8
[M+HCOO]- 935.77090 317.4
[M+CH3COO]- 949.78655 316.1
[M+Na-2H]- 911.74737 295.3
[M]+ 890.77215 316.7
[M]- 890.77325 316.7
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.