CID 131755335

Tg(16:0/18:2(9z,12z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C59H98O6
SMILES
CCCCCCCCCCCCCCCC(=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)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-31,34,37,43,46,56H,4-6,8-9,11-15,18,21-24,28,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,30-29-,31-26-,37-34-,46-43-/t56-/m0/s1
InChIKey
RDZINTYLBOTMAU-CQEMWSBKSA-N
Compound name
[(2S)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

902.7363 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.74358 315.5
[M+Na]+ 925.72552 322.7
[M-H]- 901.72902 302.8
[M+NH4]+ 920.77012 324.8
[M+K]+ 941.69946 329.8
[M+H-H2O]+ 885.73356 315.8
[M+HCOO]- 947.73450 315.7
[M+CH3COO]- 961.75015 315.9
[M+Na-2H]- 923.71097 295.7
[M]+ 902.73575 316.2
[M]- 902.73685 316.2
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.