CID 238797

Nootkatin

Structural Information

Molecular Formula
C15H20O2
SMILES
CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O
InChI
InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17)
InChIKey
MNMNTZYOZZLKSV-UHFFFAOYSA-N
Compound name
2-hydroxy-5-(3-methylbut-2-enyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

64
Patents

232.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 146.9
[M+Na]+ 255.13555 152.3
[M-H]- 231.13905 150.7
[M+NH4]+ 250.18015 163.7
[M+K]+ 271.10949 154.5
[M+H-H2O]+ 215.14359 142.7
[M+HCOO]- 277.14453 166.3
[M+CH3COO]- 291.16018 194.7
[M+Na-2H]- 253.12100 147.4
[M]+ 232.14578 145.4
[M]- 232.14688 145.4
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