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
4
Annotation Hits

2
References

2727
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.