CID 131815675

Tg(17:0/22:0/18:0)

Structural Information

Molecular Formula
C60H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3/t57-/m0/s1
InChIKey
QUWMYFDIISTFSV-SMWREMLRSA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-octadecanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.8772 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.88448 334.0
[M+Na]+ 955.86642 336.2
[M-H]- 931.86992 314.4
[M+NH4]+ 950.91102 340.8
[M+K]+ 971.84036 347.5
[M+H-H2O]+ 915.87446 333.8
[M+HCOO]- 977.87540 327.1
[M+CH3COO]- 991.89105 326.0
[M+Na-2H]- 953.85187 309.8
[M]+ 932.87665 336.5
[M]- 932.87775 336.5
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.