CID 131805121

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

Structural Information

Molecular Formula
C42H80O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C42H80O6/c1-5-7-9-11-13-15-17-21-25-29-33-40(43)46-36-39(48-42(45)35-31-27-22-18-16-14-12-10-8-6-2)37-47-41(44)34-30-26-23-19-20-24-28-32-38(3)4/h38-39H,5-37H2,1-4H3/t39-/m0/s1
InChIKey
CXKKLRAIEGZVTC-KDXMTYKHSA-N
Compound name
[(2S)-3-(11-methyldodecanoyloxy)-2-tridecanoyloxypropyl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.5955 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.60278 282.9
[M+Na]+ 703.58472 282.7
[M+NH4]+ 698.62932 286.3
[M+K]+ 719.55866 284.1
[M-H]- 679.58822 269.5
[M+Na-2H]- 701.57017 280.6
[M]+ 680.59495 279.9
[M]- 680.59605 279.9
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.