CID 103878

1,5-anhydro-d-glucitol 3,4,6-tridodecanoate

Structural Information

Molecular Formula
C42H78O8
SMILES
CCCCCCCCCCCC(=O)OCC1C(C(C(CO1)O)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C42H78O8/c1-4-7-10-13-16-19-22-25-28-31-38(44)48-35-37-42(50-40(46)33-30-27-24-21-18-15-12-9-6-3)41(36(43)34-47-37)49-39(45)32-29-26-23-20-17-14-11-8-5-2/h36-37,41-43H,4-35H2,1-3H3
InChIKey
AIQOMNHTLTZMDO-UHFFFAOYSA-N
Compound name
[3,4-di(dodecanoyloxy)-5-hydroxyoxan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.56964 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.57692 278.3
[M+Na]+ 733.55886 284.0
[M-H]- 709.56236 268.8
[M+NH4]+ 728.60346 284.5
[M+K]+ 749.53280 285.4
[M+H-H2O]+ 693.56690 281.7
[M+HCOO]- 755.56784 289.2
[M+CH3COO]- 769.58349 283.2
[M+Na-2H]- 731.54431 260.4
[M]+ 710.56909 279.2
[M]- 710.57019 279.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.