CID 637223

Herbertenone a

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@@]1(CCCC1(C)C)C2=C[C@@](C=CC2=O)(C)O
InChI
InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3/t14-,15+/m0/s1
InChIKey
IAHVMQAYDBMMQB-LSDHHAIUSA-N
Compound name
(4S)-4-hydroxy-4-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 150.3
[M+Na]+ 257.15121 159.1
[M-H]- 233.15471 156.5
[M+NH4]+ 252.19581 175.7
[M+K]+ 273.12515 155.9
[M+H-H2O]+ 217.15925 146.8
[M+HCOO]- 279.16019 170.1
[M+CH3COO]- 293.17584 189.3
[M+Na-2H]- 255.13666 154.2
[M]+ 234.16144 149.1
[M]- 234.16254 149.1
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.