CID 94446

Metaseol

Structural Information

Molecular Formula
C20H26O2
SMILES
CC1=CC(=C(C(=C1)C(C2=CC(=CC(=C2O)C)C)C(C)C)O)C
InChI
InChI=1S/C20H26O2/c1-11(2)18(16-9-12(3)7-14(5)19(16)21)17-10-13(4)8-15(6)20(17)22/h7-11,18,21-22H,1-6H3
InChIKey
SZAQZZKNQILGPU-UHFFFAOYSA-N
Compound name
2-[1-(2-hydroxy-3,5-dimethylphenyl)-2-methylpropyl]-4,6-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

7236
Patents

298.19327 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 171.6
[M+Na]+ 321.18249 179.6
[M-H]- 297.18599 176.6
[M+NH4]+ 316.22709 186.6
[M+K]+ 337.15643 175.2
[M+H-H2O]+ 281.19053 165.1
[M+HCOO]- 343.19147 189.3
[M+CH3COO]- 357.20712 208.1
[M+Na-2H]- 319.16794 169.0
[M]+ 298.19272 173.2
[M]- 298.19382 173.2
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