CID 14287397

Bisacurone

Structural Information

Molecular Formula
C15H24O3
SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)O)O
InChI
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKey
QJOWFYQIUZMPRY-NEBZKDRISA-N
Compound name
(6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

61
Patents

252.17255 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.179826 160.6
[M+Na]+ 275.161768 165.2
[M-H]- 251.165274 160.8
[M+NH4]+ 270.206373 178.4
[M+K]+ 291.135708 162.8
[M+H-H2O]+ 235.169810 156.3
[M+HCOO]- 297.170751 175.3
[M+CH3COO]- 311.186401 193.3
[M+Na-2H]- 273.147216 159.0
[M]+ 252.17200142 158.2
[M]- 252.17309858 158.2
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