CID 115770

Phenol, m-(1-(p-hydroxyphenethyl)-3-isobutyl-3-pyrrolidinyl)-, hydrochloride, hydrate

Structural Information

Molecular Formula

C₂₂H₂₉NO₂

SMILES

CC(C)CC1(CCN(C1)CCC2=CC=C(C=C2)O)C3=CC(=CC=C3)O

InChI

InChI=1S/C22H29NO2/c1-17(2)15-22(19-4-3-5-21(25)14-19)11-13-23(16-22)12-10-18-6-8-20(24)9-7-18/h3-9,14,17,24-25H,10-13,15-16H2,1-2H3

InChIKey

FRZVJEBIAUDFTA-UHFFFAOYSA-N

Compound name

3-[1-[2-(4-hydroxyphenyl)ethyl]-3-(2-methylpropyl)pyrrolidin-3-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.21982 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	340.227096	184.9
[M+Na]+	362.209038	189.7
[M-H]-	338.212544	190.3
[M+NH4]+	357.253643	199.3
[M+K]+	378.182978	184.0
[M+H-H2O]+	322.217080	176.5
[M+HCOO]-	384.218021	201.0
[M+CH3COO]-	398.233671	207.8
[M+Na-2H]-	360.194486	183.5
[M]+	339.21927142	182.7
[M]-	339.22036858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.