CID 3079792

4-hydroxy-alpha-(6-methoxy-3-(methylthio)-2-(2-(1-piperidinyl)ethoxy)phenyl)benzenepropanol

Structural Information

Molecular Formula
C24H33NO4S
SMILES
COC1=C(C(=C(C=C1)SC)OCCN2CCCCC2)C(CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C24H33NO4S/c1-28-21-12-13-22(30-2)24(29-17-16-25-14-4-3-5-15-25)23(21)20(27)11-8-18-6-9-19(26)10-7-18/h6-7,9-10,12-13,20,26-27H,3-5,8,11,14-17H2,1-2H3
InChIKey
NTDYHDMLMZCEKV-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-3-[6-methoxy-3-methylsulfanyl-2-(2-piperidin-1-ylethoxy)phenyl]propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.21304 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22032 204.5
[M+Na]+ 454.20226 215.8
[M+NH4]+ 449.24686 210.8
[M+K]+ 470.17620 206.6
[M-H]- 430.20576 208.8
[M+Na-2H]- 452.18771 210.1
[M]+ 431.21249 207.7
[M]- 431.21359 207.7
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.