CID 131813807

Tg(17:0/a-13:0/a-17:0)[rac]

Structural Information

Molecular Formula
C50H96O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C50H96O6/c1-6-9-10-11-12-13-14-15-16-17-21-24-30-35-40-48(51)54-43-47(56-50(53)42-37-32-27-26-29-34-39-46(5)8-3)44-55-49(52)41-36-31-25-22-19-18-20-23-28-33-38-45(4)7-2/h45-47H,6-44H2,1-5H3/t45?,46?,47-/m0/s1
InChIKey
POXCCJJGFHTQFP-PGENFBPVSA-N
Compound name
[(2S)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.7207 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.72798 309.7
[M+Na]+ 815.70992 308.7
[M+NH4]+ 810.75452 313.7
[M+K]+ 831.68386 311.7
[M-H]- 791.71342 294.9
[M+Na-2H]- 813.69537 305.2
[M]+ 792.72015 306.6
[M]- 792.72125 306.6
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.