CID 3079789

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

Structural Information

Molecular Formula
C31H47NO5
SMILES
CCCCCCCCOC1=C(C(=C(C=C1)OC)OCCN2CCCCC2)C(CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C31H47NO5/c1-3-4-5-6-7-11-23-36-28-18-19-29(35-2)31(37-24-22-32-20-9-8-10-21-32)30(28)27(34)17-14-25-12-15-26(33)16-13-25/h12-13,15-16,18-19,27,33-34H,3-11,14,17,20-24H2,1-2H3
InChIKey
BBVXMSPOVZDDOT-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-3-[3-methoxy-6-octoxy-2-(2-piperidin-1-ylethoxy)phenyl]propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.3454 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.35268 232.1
[M+Na]+ 536.33462 230.8
[M-H]- 512.33812 234.7
[M+NH4]+ 531.37922 234.7
[M+K]+ 552.30856 225.5
[M+H-H2O]+ 496.34266 219.8
[M+HCOO]- 558.34360 242.9
[M+CH3COO]- 572.35925 242.6
[M+Na-2H]- 534.32007 226.1
[M]+ 513.34485 234.6
[M]- 513.34595 234.6
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.