CID 291684

Yucalexin b9

Structural Information

Molecular Formula

C₂₀H₂₈O₃

SMILES

CC1(C2CCC34CC(C=C3)(C(=O)CC4C2(CC(=O)C1O)C)C)C

InChI

InChI=1S/C20H28O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14,16,23H,5-6,9-11H2,1-4H3

InChIKey

KVDLINJXYLXARR-UHFFFAOYSA-N

Compound name

6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-7,12-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.20386 Da
Monoisotopic Mass: 3.2
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]+	317.211136	174.1
[M+Na]+	339.193078	182.7
[M-H]-	315.196584	177.6
[M+NH4]+	334.237683	201.1
[M+K]+	355.167018	176.9
[M+H-H2O]+	299.201120	168.9
[M+HCOO]-	361.202061	183.8
[M+CH3COO]-	375.217711	184.4
[M+Na-2H]-	337.178526	177.4
[M]+	316.20331142	171.3
[M]-	316.20440858	171.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.