CID 176454296

4-ketoafricanol

Structural Information

Molecular Formula
C15H24O2
SMILES
C[C@H]1C(=O)C[C@@H]2[C@]1(CC(C[C@@H]3[C@]2(C3)C)(C)C)O
InChI
InChI=1S/C15H24O2/c1-9-11(16)5-12-14(4)7-10(14)6-13(2,3)8-15(9,12)17/h9-10,12,17H,5-8H2,1-4H3/t9-,10-,12-,14+,15+/m0/s1
InChIKey
CDLMTCGQINTALG-GSZDYRQJSA-N
Compound name
(1aS,4aS,5R,7aS,7bR)-4a-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,5,7,7a-hexahydro-1H-cyclopropa[e]azulen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.17763 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.184906 149.4
[M+Na]+ 259.166848 158.1
[M-H]- 235.170354 155.4
[M+NH4]+ 254.211453 170.0
[M+K]+ 275.140788 156.6
[M+H-H2O]+ 219.174890 147.4
[M+HCOO]- 281.175831 163.3
[M+CH3COO]- 295.191481 196.7
[M+Na-2H]- 257.152296 153.3
[M]+ 236.17708142 148.9
[M]- 236.17817858 148.9
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.