CID 131770905

Tg(i-20:0/i-19:0/i-15:0)

Structural Information

Molecular Formula
C57H110O6
SMILES
CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-14-10-7-8-12-16-22-28-34-40-46-55(58)61-49-54(50-62-56(59)47-41-35-29-24-18-21-27-33-39-45-53(5)6)63-57(60)48-42-36-30-23-17-13-9-11-15-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3/t54-/m0/s1
InChIKey
AGRFTXAQHFXZBU-XSMLMOGHSA-N
Compound name
[(2S)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

890.83026 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.83754 322.5
[M+Na]+ 913.81948 326.8
[M-H]- 889.82298 308.7
[M+NH4]+ 908.86408 334.2
[M+K]+ 929.79342 338.4
[M+H-H2O]+ 873.82752 324.4
[M+HCOO]- 935.82846 309.5
[M+CH3COO]- 949.84411 320.2
[M+Na-2H]- 911.80493 301.6
[M]+ 890.82971 325.6
[M]- 890.83081 325.6
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.