CID 131752036

Tanavulgarol

Structural Information

Molecular Formula

C₁₅H₂₄O₂

SMILES

CC1C2CC(C2(C)CC(=O)C=C(C)C)CC1O

InChI

InChI=1S/C15H24O2/c1-9(2)5-12(16)8-15(4)11-6-13(15)10(3)14(17)7-11/h5,10-11,13-14,17H,6-8H2,1-4H3

InChIKey

TZZOUTYFTVJIFX-UHFFFAOYSA-N

Compound name

1-(3-hydroxy-2,6-dimethyl-6-bicyclo[3.1.1]heptanyl)-4-methylpent-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.17763 Da
Monoisotopic Mass: 3.1
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]+	237.184906	173.3
[M+Na]+	259.166848	177.0
[M-H]-	235.170354	170.7
[M+NH4]+	254.211453	190.3
[M+K]+	275.140788	176.9
[M+H-H2O]+	219.174890	165.3
[M+HCOO]-	281.175831	181.6
[M+CH3COO]-	295.191481	201.2
[M+Na-2H]-	257.152296	176.1
[M]+	236.17708142	183.9
[M]-	236.17817858	183.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.