CID 131775701

Tg(22:0/12:0/i-12:0)

Structural Information

Molecular Formula
C49H94O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C49H94O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-32-36-40-47(50)53-43-46(55-49(52)42-38-34-28-25-14-12-10-8-6-2)44-54-48(51)41-37-33-30-29-31-35-39-45(3)4/h45-46H,5-44H2,1-4H3/t46-/m0/s1
InChIKey
IKPNZPADXLDPII-DXQCBLCSSA-N
Compound name
[(2S)-2-dodecanoyloxy-3-(10-methylundecanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

778.705 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.71228 305.8
[M+Na]+ 801.69422 304.9
[M+NH4]+ 796.73882 309.0
[M+K]+ 817.66816 307.7
[M-H]- 777.69772 290.1
[M+Na-2H]- 799.67967 301.3
[M]+ 778.70445 302.3
[M]- 778.70555 302.3
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.