CID 131772173

Tg(i-21:0/i-15:0/i-24:0)

Structural Information

Molecular Formula
C63H122O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C63H122O6/c1-57(2)49-43-37-31-25-20-16-12-9-7-8-10-14-18-22-28-34-40-46-52-61(64)67-55-60(69-63(66)54-48-42-36-30-24-27-33-39-45-51-59(5)6)56-68-62(65)53-47-41-35-29-23-19-15-11-13-17-21-26-32-38-44-50-58(3)4/h57-60H,7-56H2,1-6H3/t60-/m0/s1
InChIKey
BQIFKAYXTSGCQA-WDLSKMLESA-N
Compound name
[(2S)-3-(19-methylicosanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
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 339.6
[M+Na]+ 997.91335 343.1
[M-H]- 973.91685 323.7
[M+NH4]+ 992.95795 351.4
[M+K]+ 1013.8873 357.0
[M+H-H2O]+ 957.92139 341.1
[M+HCOO]- 1019.9223 324.6
[M+CH3COO]- 1033.9380 334.2
[M+Na-2H]- 995.89880 316.8
[M]+ 974.92358 343.7
[M]- 974.92468 343.7
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.