CID 10243131

12-hydroxy-chiloscyphone

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@H]1CCC=C2[C@@]1([C@H](CC2)C(=O)C(=C)CO)C
InChI
InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1
InChIKey
NEUJHRQRRDXWQD-NJZAAPMLSA-N
Compound name
1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

234.16199 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 157.2
[M+Na]+ 257.15121 162.7
[M-H]- 233.15471 159.5
[M+NH4]+ 252.19581 179.2
[M+K]+ 273.12515 159.2
[M+H-H2O]+ 217.15925 152.8
[M+HCOO]- 279.16019 173.2
[M+CH3COO]- 293.17584 191.2
[M+Na-2H]- 255.13666 156.9
[M]+ 234.16144 153.7
[M]- 234.16254 153.7
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

patents stripe