CID 5321003

Rotundone

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C
InChI
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1
InChIKey
NUWMTBMCSQWPDG-SDDRHHMPSA-N
Compound name
(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

166
Patents

218.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 147.5
[M+Na]+ 241.156288 152.9
[M-H]- 217.159794 153.0
[M+NH4]+ 236.200893 168.1
[M+K]+ 257.130228 152.9
[M+H-H2O]+ 201.164330 143.8
[M+HCOO]- 263.165271 165.3
[M+CH3COO]- 277.180921 194.8
[M+Na-2H]- 239.141736 146.6
[M]+ 218.16652142 142.6
[M]- 218.16761858 142.6
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