CID 8541

Hexestrol dimethyl ether

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

298.19327 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.200546 174.1
[M+Na]+ 321.182488 179.3
[M-H]- 297.185994 180.2
[M+NH4]+ 316.227093 189.2
[M+K]+ 337.156428 176.1
[M+H-H2O]+ 281.190530 165.8
[M+HCOO]- 343.191471 194.8
[M+CH3COO]- 357.207121 208.0
[M+Na-2H]- 319.167936 175.0
[M]+ 298.19272142 177.6
[M]- 298.19381858 177.6
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