CID 3022478

Bis(2-methylbutyl) sebacate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
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

No literature data available for this compound.

Patent stripe

patents stripe