CID 89482

Bis(2-ethylhexyl) glutarate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

171
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

literature stripe

Patent stripe

patents stripe