CID 89440

Tonalide

Structural Information

Molecular Formula
C18H26O
SMILES
CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
InChI
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
InChIKey
DNRJTBAOUJJKDY-UHFFFAOYSA-N
Compound name
1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

162
References

11920
Patents

258.19836 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.205636 156.9
[M+Na]+ 281.187578 166.5
[M-H]- 257.191084 162.2
[M+NH4]+ 276.232183 180.2
[M+K]+ 297.161518 163.3
[M+H-H2O]+ 241.195620 152.5
[M+HCOO]- 303.196561 174.8
[M+CH3COO]- 317.212211 203.7
[M+Na-2H]- 279.173026 159.7
[M]+ 258.19781142 158.7
[M]- 258.19890858 158.7
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