CID 6917687

Metahexestrol

Structural Information

Molecular Formula
C18H22O2
SMILES
CC[C@H](C1=CC(=CC=C1)O)[C@@H](CC)C2=CC(=CC=C2)O
InChI
InChI=1S/C18H22O2/c1-3-17(13-7-5-9-15(19)11-13)18(4-2)14-8-6-10-16(20)12-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
InChIKey
KUJAWCSIKNKXLL-HDICACEKSA-N
Compound name
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

27
Patents

270.162 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 165.4
[M+Na]+ 293.15122 170.6
[M-H]- 269.15472 169.1
[M+NH4]+ 288.19582 180.3
[M+K]+ 309.12516 166.2
[M+H-H2O]+ 253.15926 158.2
[M+HCOO]- 315.16020 183.8
[M+CH3COO]- 329.17585 197.0
[M+Na-2H]- 291.13667 166.5
[M]+ 270.16145 164.5
[M]- 270.16255 164.5
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