CID 34260

28510-23-8

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC
InChI
InChI=1S/C21H40O4/c1-7-11-13-17(9-3)19(22)24-15-21(5,6)16-25-20(23)18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3
InChIKey
GORMSINSWZJIKL-UHFFFAOYSA-N
Compound name
[3-(2-ethylhexanoyloxy)-2,2-dimethylpropyl] 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3419
Patents

356.29266 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.29994 196.0
[M+Na]+ 379.28188 197.3
[M-H]- 355.28538 194.2
[M+NH4]+ 374.32648 203.1
[M+K]+ 395.25582 196.4
[M+H-H2O]+ 339.28992 189.7
[M+HCOO]- 401.29086 204.1
[M+CH3COO]- 415.30651 220.3
[M+Na-2H]- 377.26733 191.4
[M]+ 356.29211 204.3
[M]- 356.29321 204.3
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