CID 131803180

Tg(i-12:0/i-12:0/i-18:0)

Structural Information

Molecular Formula
C45H86O6
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C45H86O6/c1-39(2)31-25-19-13-11-9-7-8-10-12-14-22-28-34-43(46)49-37-42(51-45(48)36-30-24-18-16-21-27-33-41(5)6)38-50-44(47)35-29-23-17-15-20-26-32-40(3)4/h39-42H,7-38H2,1-6H3/t42-/m1/s1
InChIKey
IAKWIKNIXKTIEM-HUESYALOSA-N
Compound name
[(2R)-2,3-bis(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.64246 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.64974 294.1
[M+Na]+ 745.63168 293.5
[M+NH4]+ 740.67628 299.1
[M+K]+ 761.60562 295.7
[M-H]- 721.63518 282.2
[M+Na-2H]- 743.61713 291.4
[M]+ 722.64191 291.7
[M]- 722.64301 291.7
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.