CID 131806881

Tg(a-13:0/a-21:0/i-18:0)[rac]

Structural Information

Molecular Formula
C55H106O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C55H106O6/c1-7-50(5)42-36-30-24-20-16-11-9-10-12-18-22-26-34-40-46-55(58)61-52(48-60-54(57)45-39-33-28-27-31-37-43-51(6)8-2)47-59-53(56)44-38-32-25-21-17-14-13-15-19-23-29-35-41-49(3)4/h49-52H,7-48H2,1-6H3/t50?,51?,52-/m1/s1
InChIKey
OTPAHUJJKKGBEA-QEKISPCISA-N
Compound name
[(2R)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.79895 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.80623 326.3
[M+Na]+ 885.78817 324.7
[M+NH4]+ 880.83277 330.9
[M+K]+ 901.76211 328.8
[M-H]- 861.79167 311.1
[M+Na-2H]- 883.77362 320.4
[M]+ 862.79840 323.1
[M]- 862.79950 323.1
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.