CID 82557

Bis(3-methylbutyl) sebacate

Structural Information

Molecular Formula
C20H38O4
SMILES
CC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)C
InChI
InChI=1S/C20H38O4/c1-17(2)13-15-23-19(21)11-9-7-5-6-8-10-12-20(22)24-16-14-18(3)4/h17-18H,5-16H2,1-4H3
InChIKey
AZTORLUDPYUCLK-UHFFFAOYSA-N
Compound name
bis(3-methylbutyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

221
Patents

342.277 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.28428 189.7
[M+Na]+ 365.26622 195.3
[M+NH4]+ 360.31082 204.9
[M+K]+ 381.24016 190.3
[M-H]- 341.26972 186.3
[M+Na-2H]- 363.25167 187.7
[M]+ 342.27645 189.0
[M]- 342.27755 189.0
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

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