CID 120075

Pentanedioic acid, diisooctyl ester

Structural Information

Molecular Formula
C21H40O4
SMILES
CC(C)CCCCCOC(=O)CCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C21H40O4/c1-18(2)12-7-5-9-16-24-20(22)14-11-15-21(23)25-17-10-6-8-13-19(3)4/h18-19H,5-17H2,1-4H3
InChIKey
SFNLXSGWZBPIIX-UHFFFAOYSA-N
Compound name
bis(6-methylheptyl) pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

356.29266 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 198.1
[M+Na]+ 379.281878 198.9
[M-H]- 355.285384 195.9
[M+NH4]+ 374.326483 205.8
[M+K]+ 395.255818 197.4
[M+H-H2O]+ 339.289920 190.9
[M+HCOO]- 401.290861 207.3
[M+CH3COO]- 415.306511 219.9
[M+Na-2H]- 377.267326 192.3
[M]+ 356.29211142 206.7
[M]- 356.29320858 206.7
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