CID 131770655

Tg(i-19:0/21:0/i-13:0)

Structural Information

Molecular Formula
C56H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C56H108O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-32-38-43-48-56(59)62-53(50-61-55(58)47-42-37-33-28-30-35-40-45-52(4)5)49-60-54(57)46-41-36-31-26-23-21-18-19-22-25-29-34-39-44-51(2)3/h51-53H,6-50H2,1-5H3/t53-/m0/s1
InChIKey
DQAHNPWADVMWSU-DTSDQNDWSA-N
Compound name
[(2S)-1-(11-methyldodecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

876.8146 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.82188 328.6
[M+Na]+ 899.80382 327.0
[M+NH4]+ 894.84842 332.3
[M+K]+ 915.77776 331.2
[M-H]- 875.80732 311.8
[M+Na-2H]- 897.78927 322.2
[M]+ 876.81405 325.0
[M]- 876.81515 325.0
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.