CID 3079788

Alpha-(6-butoxy-3-methoxy-2-(2-(1-piperidinyl)ethoxy)phenyl)-4-hydroxybenzenepropanol

Structural Information

Molecular Formula
C27H39NO5
SMILES
CCCCOC1=C(C(=C(C=C1)OC)OCCN2CCCCC2)C(CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C27H39NO5/c1-3-4-19-32-24-14-15-25(31-2)27(33-20-18-28-16-6-5-7-17-28)26(24)23(30)13-10-21-8-11-22(29)12-9-21/h8-9,11-12,14-15,23,29-30H,3-7,10,13,16-20H2,1-2H3
InChIKey
XFCYVQUNYMKCTJ-UHFFFAOYSA-N
Compound name
4-[3-[6-butoxy-3-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.28284 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.29012 215.3
[M+Na]+ 480.27206 215.8
[M-H]- 456.27556 218.7
[M+NH4]+ 475.31666 220.3
[M+K]+ 496.24600 211.3
[M+H-H2O]+ 440.28010 203.8
[M+HCOO]- 502.28104 227.5
[M+CH3COO]- 516.29669 231.2
[M+Na-2H]- 478.25751 211.3
[M]+ 457.28229 216.5
[M]- 457.28339 216.5
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.