CID 71620

Methestrol

Structural Information

Molecular Formula
C20H26O2
SMILES
CCC(C1=CC(=C(C=C1)O)C)C(CC)C2=CC(=C(C=C2)O)C
InChI
InChI=1S/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3
InChIKey
PYWBJEDBESDHNP-UHFFFAOYSA-N
Compound name
4-[4-(4-hydroxy-3-methylphenyl)hexan-3-yl]-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

642
Patents

298.19327 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 173.4
[M+Na]+ 321.18249 179.6
[M-H]- 297.18599 177.5
[M+NH4]+ 316.22709 187.8
[M+K]+ 337.15643 174.9
[M+H-H2O]+ 281.19053 166.3
[M+HCOO]- 343.19147 191.1
[M+CH3COO]- 357.20712 205.5
[M+Na-2H]- 319.16794 172.0
[M]+ 298.19272 174.1
[M]- 298.19382 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.