CID 9544193

Tg(17:1/18:0/19:0)[iso6]

Structural Information

Molecular Formula
C57H108O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h24,27,54H,4-23,25-26,28-53H2,1-3H3/b27-24-/t54-/m1/s1
InChIKey
FLTYPZBHZUERSW-MGTBLEBOSA-N
Compound name
[(2S)-3-[(Z)-heptadec-9-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.8146 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.82188 322.9
[M+Na]+ 911.80382 326.2
[M-H]- 887.80732 305.2
[M+NH4]+ 906.84842 330.1
[M+K]+ 927.77776 335.8
[M+H-H2O]+ 871.81186 323.1
[M+HCOO]- 933.81280 318.0
[M+CH3COO]- 947.82845 317.8
[M+Na-2H]- 909.78927 300.3
[M]+ 888.81405 324.9
[M]- 888.81515 324.9
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.