CID 7776

Nonanedioic acid, 1,9-bis(2-methylpropyl) ester

Structural Information

Molecular Formula
C17H32O4
SMILES
CC(C)COC(=O)CCCCCCCC(=O)OCC(C)C
InChI
InChI=1S/C17H32O4/c1-14(2)12-20-16(18)10-8-6-5-7-9-11-17(19)21-13-15(3)4/h14-15H,5-13H2,1-4H3
InChIKey
KEVDDQOYWPSMFD-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) nonanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

467
Patents

300.23007 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.23735 179.6
[M+Na]+ 323.21929 182.1
[M-H]- 299.22279 178.3
[M+NH4]+ 318.26389 194.8
[M+K]+ 339.19323 181.7
[M+H-H2O]+ 283.22733 173.2
[M+HCOO]- 345.22827 197.3
[M+CH3COO]- 359.24392 208.2
[M+Na-2H]- 321.20474 176.0
[M]+ 300.22952 186.8
[M]- 300.23062 186.8
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

No patent data available for this compound.