CID 15627500

Cascarillone

Structural Information

Molecular Formula

C₂₀H₃₀O₂

SMILES

CC1CCC2(C(CC(=O)CC2C1(C)CCC3=COC=C3)C)C

InChI

InChI=1S/C20H30O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10,13-15,18H,5-6,8-9,11-12H2,1-4H3

InChIKey

SXSAPQYSINCHJK-UHFFFAOYSA-N

Compound name

8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.22458 Da
Monoisotopic Mass: 5.2
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]+	303.231856	173.2
[M+Na]+	325.213798	179.6
[M-H]-	301.217304	180.6
[M+NH4]+	320.258403	194.1
[M+K]+	341.187738	176.4
[M+H-H2O]+	285.221840	167.4
[M+HCOO]-	347.222781	188.5
[M+CH3COO]-	361.238431	206.4
[M+Na-2H]-	323.199246	174.0
[M]+	302.22403142	171.7
[M]-	302.22512858	171.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.