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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 158.1
[M+Na]+ 275.16177 164.9
[M-H]- 251.16527 159.7
[M+NH4]+ 270.20637 177.7
[M+K]+ 291.13571 161.8
[M+H-H2O]+ 235.16981 153.9
[M+HCOO]- 297.17075 171.3
[M+CH3COO]- 311.18640 195.1
[M+Na-2H]- 273.14722 158.3
[M]+ 252.17200 154.8
[M]- 252.17310 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.