CID 131777621

Tg(a-25:0/i-22:0/i-13:0)[rac]

Structural Information

Molecular Formula
C63H122O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C63H122O6/c1-7-59(6)51-45-39-33-27-23-19-15-10-8-9-11-16-20-24-28-34-40-46-52-61(64)67-55-60(56-68-62(65)53-47-41-36-30-32-38-44-50-58(4)5)69-63(66)54-48-42-35-29-25-21-17-13-12-14-18-22-26-31-37-43-49-57(2)3/h57-60H,7-56H2,1-6H3/t59?,60-/m0/s1
InChIKey
DEHUQYOAZDSETM-BJFVPSPVSA-N
Compound name
[(2S)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

974.92413 Da
Monoisotopic Mass

27.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.93141 350.4
[M+Na]+ 997.91335 348.2
[M+NH4]+ 992.95795 354.8
[M+K]+ 1013.8873 353.8
[M-H]- 973.91685 332.7
[M+Na-2H]- 995.89880 342.2
[M]+ 974.92358 346.8
[M]- 974.92468 346.8
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.