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

440
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

literature stripe

Patent stripe

patents stripe