CID 624368

8-methoxy-4a-methyl-3,4,5,6,11,12-hexahydrochrysen-2-one

Structural Information

Molecular Formula

C₂₀H₂₂O₂

SMILES

CC12CCC(=O)C=C1CCC3=C2CCC4=C3C=CC(=C4)OC

InChI

InChI=1S/C20H22O2/c1-20-10-9-15(21)12-14(20)4-6-18-17-7-5-16(22-2)11-13(17)3-8-19(18)20/h5,7,11-12H,3-4,6,8-10H2,1-2H3

InChIKey

LIWPFSRVWYAGHN-UHFFFAOYSA-N

Compound name

8-methoxy-4a-methyl-3,4,5,6,11,12-hexahydrochrysen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 294.162 Da
Monoisotopic Mass: 2.9
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]+	295.169276	169.0
[M+Na]+	317.151218	176.3
[M-H]-	293.154724	174.4
[M+NH4]+	312.195823	189.4
[M+K]+	333.125158	171.0
[M+H-H2O]+	277.159260	160.6
[M+HCOO]-	339.160201	183.6
[M+CH3COO]-	353.175851	179.7
[M+Na-2H]-	315.136666	174.4
[M]+	294.16145142	166.7
[M]-	294.16254858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe