CID 131776624

Tg(a-25:0/a-21:0/i-18:0)[rac]

Structural Information

Molecular Formula
C67H130O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C67H130O6/c1-7-62(5)54-48-42-36-30-24-17-13-11-9-10-12-14-19-26-32-38-44-50-56-65(68)71-59-64(60-72-66(69)57-51-45-39-33-27-22-21-23-29-35-41-47-53-61(3)4)73-67(70)58-52-46-40-34-28-20-16-15-18-25-31-37-43-49-55-63(6)8-2/h61-64H,7-60H2,1-6H3/t62?,63?,64-/m0/s1
InChIKey
KUNLGMHJGXXLRS-HFOCLLNPSA-N
Compound name
[(2S)-3-(16-methylheptadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1030.9867 Da
Monoisotopic Mass

29.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.9940 362.0
[M+Na]+ 1053.9759 359.4
[M+NH4]+ 1049.0205 366.2
[M+K]+ 1069.9499 365.7
[M-H]- 1029.9794 343.0
[M+Na-2H]- 1051.9614 352.6
[M]+ 1030.9862 358.0
[M]- 1030.9872 358.0
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.