CID 131750584

Tracylglycerol(18:2n6/18:0/22:6n3)

Structural Information

Molecular Formula
C61H102O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28,30-32,36,39,45,48,58H,4-6,8-9,11-15,18,21-24,27,29,33-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,31-30-,32-26-,39-36-,48-45-/t58-/m0/s1
InChIKey
IOCGWRUDFTUZNM-ZXDQWLMYSA-N
Compound name
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (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

930.76764 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.77492 328.0
[M+Na]+ 953.75686 329.6
[M+NH4]+ 948.80146 330.0
[M+K]+ 969.73080 333.6
[M-H]- 929.76036 313.4
[M+Na-2H]- 951.74231 322.8
[M]+ 930.76709 325.6
[M]- 930.76819 325.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.