CID 131815668

Tg(a-17:0/i-22:0/i-18:0)[rac]

Structural Information

Molecular Formula
C60H116O6
SMILES
CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C60H116O6/c1-7-56(6)48-42-36-30-24-20-21-26-32-38-44-50-59(62)65-53-57(52-64-58(61)49-43-37-31-25-18-15-14-17-23-29-35-41-47-55(4)5)66-60(63)51-45-39-33-27-19-13-11-9-8-10-12-16-22-28-34-40-46-54(2)3/h54-57H,7-53H2,1-6H3/t56?,57-/m1/s1
InChIKey
IXRQFELYOHOPCJ-PRGMGZSTSA-N
Compound name
[(2R)-1-(16-methylheptadecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.8772 Da
Monoisotopic Mass

25.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.88448 331.2
[M+Na]+ 955.86642 335.1
[M-H]- 931.86992 316.3
[M+NH4]+ 950.91102 342.9
[M+K]+ 971.84036 347.8
[M+H-H2O]+ 915.87446 332.9
[M+HCOO]- 977.87540 317.2
[M+CH3COO]- 991.89105 327.3
[M+Na-2H]- 953.85187 309.3
[M]+ 932.87665 334.7
[M]- 932.87775 334.7
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.