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
3
Annotation Hits

0
References

196
Patents

342.277 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 193.5
[M+Na]+ 365.266218 194.7
[M-H]- 341.269724 191.5
[M+NH4]+ 360.310823 206.9
[M+K]+ 381.240158 193.5
[M+H-H2O]+ 325.274260 186.5
[M+HCOO]- 387.275201 210.1
[M+CH3COO]- 401.290851 217.0
[M+Na-2H]- 363.251666 188.3
[M]+ 342.27645142 201.8
[M]- 342.27754858 201.8
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

patents stripe