CID 3068925

2,3-butanediol diundecanoate

Structural Information

Molecular Formula
C26H50O4
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCCCCC
InChI
InChI=1S/C26H50O4/c1-5-7-9-11-13-15-17-19-21-25(27)29-23(3)24(4)30-26(28)22-20-18-16-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKey
VPYGKOMKNKKKCR-UHFFFAOYSA-N
Compound name
3-undecanoyloxybutan-2-yl undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3709 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.37818 220.6
[M+Na]+ 449.36012 227.1
[M-H]- 425.36362 209.7
[M+NH4]+ 444.40472 224.2
[M+K]+ 465.33406 216.6
[M+H-H2O]+ 409.36816 212.5
[M+HCOO]- 471.36910 223.9
[M+CH3COO]- 485.38475 234.4
[M+Na-2H]- 447.34557 212.3
[M]+ 426.37035 220.5
[M]- 426.37145 220.5
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.