CID 442084

Royleanone

Structural Information

Molecular Formula

C₂₀H₂₈O₃

SMILES

CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O

InChI

InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1

InChIKey

XBJOAZYNSZDFSF-RBZFPXEDSA-N

Compound name

(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 12
Patents: 316.20386 Da
Monoisotopic Mass: 4.4
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]+	317.211136	173.4
[M+Na]+	339.193078	180.9
[M-H]-	315.196584	176.9
[M+NH4]+	334.237683	194.0
[M+K]+	355.167018	176.8
[M+H-H2O]+	299.201120	168.1
[M+HCOO]-	361.202061	184.6
[M+CH3COO]-	375.217711	210.9
[M+Na-2H]-	337.178526	174.1
[M]+	316.20331142	171.0
[M]-	316.20440858	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe