CID 131805384

Tg(i-13:0/i-14:0/i-14:0)

Structural Information

Molecular Formula
C44H84O6
SMILES
CC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C44H84O6/c1-38(2)30-24-18-12-7-9-15-21-27-33-42(45)48-36-41(37-49-43(46)34-28-22-17-11-14-20-26-32-40(5)6)50-44(47)35-29-23-16-10-8-13-19-25-31-39(3)4/h38-41H,7-37H2,1-6H3/t41-/m1/s1
InChIKey
KQMPEWNRQMAWRO-VQJSHJPSSA-N
Compound name
[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.6268 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.63408 290.8
[M+Na]+ 731.61602 290.3
[M+NH4]+ 726.66062 295.8
[M+K]+ 747.58996 292.3
[M-H]- 707.61952 279.2
[M+Na-2H]- 729.60147 288.4
[M]+ 708.62625 288.4
[M]- 708.62735 288.4
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.