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

8
Annotation Hits: 157
References: 73988
Patents: 276.17255 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.17983	166.4
[M+Na]+	299.16177	170.7
[M-H]-	275.16527	171.0
[M+NH4]+	294.20637	183.6
[M+K]+	315.13571	168.4
[M+H-H2O]+	259.16981	159.9
[M+HCOO]-	321.17075	182.8
[M+CH3COO]-	335.18640	197.7
[M+Na-2H]-	297.14722	166.8
[M]+	276.17200	163.8
[M]-	276.17310	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe