CID 42608178

(+)-anhydro-beta-rotunol

Structural Information

Molecular Formula
C15H20O
SMILES
CC1=CC(=O)C=C(C12CC[C@@H](C2)C(=C)C)C
InChI
InChI=1S/C15H20O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7-8,13H,1,5-6,9H2,2-4H3/t13-/m0/s1
InChIKey
JZRJXZHBHSDLDS-ZDUSSCGKSA-N
Compound name
(3S)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-6,9-dien-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

216.15141 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.15869 149.3
[M+Na]+ 239.14063 157.2
[M-H]- 215.14413 155.3
[M+NH4]+ 234.18523 172.6
[M+K]+ 255.11457 153.6
[M+H-H2O]+ 199.14867 144.6
[M+HCOO]- 261.14961 169.5
[M+CH3COO]- 275.16526 190.5
[M+Na-2H]- 237.12608 150.1
[M]+ 216.15086 146.9
[M]- 216.15196 146.9
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.