CID 72186

Avarone

Structural Information

Molecular Formula
C21H28O2
SMILES
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=CC(=O)C=CC3=O)CCC=C2C)C
InChI
InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1
InChIKey
VPRHEJGLNUDEEH-LWILDLIXSA-N
Compound name
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

136
Patents

312.20892 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.216196 174.2
[M+Na]+ 335.198138 181.3
[M-H]- 311.201644 181.2
[M+NH4]+ 330.242743 194.3
[M+K]+ 351.172078 176.7
[M+H-H2O]+ 295.206180 167.1
[M+HCOO]- 357.207121 189.5
[M+CH3COO]- 371.222771 210.0
[M+Na-2H]- 333.183586 175.6
[M]+ 312.20837142 171.3
[M]- 312.20946858 171.3
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