CID 2893

Cyclandelate

Structural Information

Molecular Formula
C17H24O3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O
InChI
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChIKey
WZHCOOQXZCIUNC-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

157
References

73565
Patents

276.17255 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 166.7
[M+Na]+ 299.16177 177.5
[M+NH4]+ 294.20637 175.6
[M+K]+ 315.13571 169.9
[M-H]- 275.16527 169.6
[M+Na-2H]- 297.14722 173.3
[M]+ 276.17200 169.1
[M]- 276.17310 169.1
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