CID 9544497

Tg(17:1/20:0/20:1)[iso6]

Structural Information

Molecular Formula
C60H112O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h24-25,27-28,57H,4-23,26,29-56H2,1-3H3/b27-24-,28-25-/t57-/m1/s1
InChIKey
QLHYYENSSBHUFG-HIZUHBOVSA-N
Compound name
[(2S)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.8459 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.853176 329.5
[M+Na]+ 951.835118 332.9
[M-H]- 927.838624 311.5
[M+NH4]+ 946.879723 336.9
[M+K]+ 967.809058 343.3
[M+H-H2O]+ 911.843160 329.5
[M+HCOO]- 973.844101 324.3
[M+CH3COO]- 987.859751 324.1
[M+Na-2H]- 949.820566 306.4
[M]+ 928.84535142 331.6
[M]- 928.84644858 331.6
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.