CID 131772372

Tg(a-21:0/i-12:0/i-14:0)[rac]

Structural Information

Molecular Formula
C50H96O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C50H96O6/c1-7-46(6)38-32-26-19-14-12-10-8-9-11-13-15-20-27-33-39-48(51)54-42-47(56-50(53)41-35-29-23-22-25-31-37-45(4)5)43-55-49(52)40-34-28-21-17-16-18-24-30-36-44(2)3/h44-47H,7-43H2,1-6H3/t46?,47-/m0/s1
InChIKey
RMKMFFUBETZXSQ-BRQCZXMFSA-N
Compound name
[(2S)-3-(12-methyltridecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

792.7207 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.72798 310.4
[M+Na]+ 815.70992 309.4
[M+NH4]+ 810.75452 315.2
[M+K]+ 831.68386 312.5
[M-H]- 791.71342 296.8
[M+Na-2H]- 813.69537 306.2
[M]+ 792.72015 307.7
[M]- 792.72125 307.7
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.