CID 76966768

Tg(22:0/8:0/10:0)

Structural Information

Molecular Formula
C43H82O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC
InChI
InChI=1S/C43H82O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m1/s1
InChIKey
GEGLFISHBIKVOJ-RRHRGVEJSA-N
Compound name
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

694.61115 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.61843 281.4
[M+Na]+ 717.60037 286.4
[M-H]- 693.60387 268.0
[M+NH4]+ 712.64497 288.3
[M+K]+ 733.57431 290.7
[M+H-H2O]+ 677.60841 282.8
[M+HCOO]- 739.60935 280.7
[M+CH3COO]- 753.62500 283.4
[M+Na-2H]- 715.58582 263.6
[M]+ 694.61060 282.5
[M]- 694.61170 282.5
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.