CID 3061345

1-(5-bromo-2-(2-hydroxy-3-(4-hydroxy-4-phenyl-1-piperidinyl)propoxy)phenyl)ethanone

Structural Information

Molecular Formula
C22H26BrNO4
SMILES
CC(=O)C1=C(C=CC(=C1)Br)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O
InChI
InChI=1S/C22H26BrNO4/c1-16(25)20-13-18(23)7-8-21(20)28-15-19(26)14-24-11-9-22(27,10-12-24)17-5-3-2-4-6-17/h2-8,13,19,26-27H,9-12,14-15H2,1H3
InChIKey
RLIPRADMIPXRED-UHFFFAOYSA-N
Compound name
1-[5-bromo-2-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.10452 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.11180 199.0
[M+Na]+ 470.09374 204.6
[M-H]- 446.09724 205.8
[M+NH4]+ 465.13834 210.4
[M+K]+ 486.06768 193.0
[M+H-H2O]+ 430.10178 196.4
[M+HCOO]- 492.10272 210.1
[M+CH3COO]- 506.11837 220.6
[M+Na-2H]- 468.07919 199.2
[M]+ 447.10397 214.9
[M]- 447.10507 214.9
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.