CID 13337419

Alpha-(3-chloro-2,5-dimethoxy-6-(2-(1-piperidinyl)ethoxy)phenyl)-4-hydroxybenzenepropanol

Structural Information

Molecular Formula
C24H32ClNO5
SMILES
COC1=CC(=C(C(=C1OCCN2CCCCC2)C(CCC3=CC=C(C=C3)O)O)OC)Cl
InChI
InChI=1S/C24H32ClNO5/c1-29-21-16-19(25)23(30-2)22(20(28)11-8-17-6-9-18(27)10-7-17)24(21)31-15-14-26-12-4-3-5-13-26/h6-7,9-10,16,20,27-28H,3-5,8,11-15H2,1-2H3
InChIKey
YGRXLJBFKZWCON-UHFFFAOYSA-N
Compound name
4-[3-[3-chloro-2,5-dimethoxy-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.1969 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.20418 207.3
[M+Na]+ 472.18612 211.1
[M-H]- 448.18962 211.8
[M+NH4]+ 467.23072 214.1
[M+K]+ 488.16006 205.8
[M+H-H2O]+ 432.19416 197.5
[M+HCOO]- 494.19510 216.3
[M+CH3COO]- 508.21075 227.3
[M+Na-2H]- 470.17157 204.0
[M]+ 449.19635 210.6
[M]- 449.19745 210.6
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.