CID 85231214

Acorusdiol

Structural Information

Molecular Formula

C₁₅H₂₄O₃

SMILES

CC1=C2C(=O)C(CCC2(C(CC1O)O)C)C(C)C

InChI

InChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,16-17H,5-7H2,1-4H3

InChIKey

XMGSOQRMWQXOKH-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.17255 Da
Monoisotopic Mass: 1.5
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]+	253.179826	158.1
[M+Na]+	275.161768	164.9
[M-H]-	251.165274	159.7
[M+NH4]+	270.206373	177.7
[M+K]+	291.135708	161.8
[M+H-H2O]+	235.169810	153.9
[M+HCOO]-	297.170751	171.3
[M+CH3COO]-	311.186401	195.1
[M+Na-2H]-	273.147216	158.3
[M]+	252.17200142	154.8
[M]-	252.17309858	154.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.