CID 117397

Brn 1498672

Structural Information

Molecular Formula
C23H31NO2
SMILES
CC(C)CCC1(CCN(C1)CCC2=CC=C(C=C2)O)C3=CC(=CC=C3)O
InChI
InChI=1S/C23H31NO2/c1-18(2)10-12-23(20-4-3-5-22(26)16-20)13-15-24(17-23)14-11-19-6-8-21(25)9-7-19/h3-9,16,18,25-26H,10-15,17H2,1-2H3
InChIKey
UBTSFWVPGNDZKU-UHFFFAOYSA-N
Compound name
3-[1-[2-(4-hydroxyphenyl)ethyl]-3-(3-methylbutyl)pyrrolidin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.23547 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.242746 189.3
[M+Na]+ 376.224688 193.6
[M-H]- 352.228194 194.4
[M+NH4]+ 371.269293 203.1
[M+K]+ 392.198628 187.7
[M+H-H2O]+ 336.232730 180.7
[M+HCOO]- 398.233671 205.0
[M+CH3COO]- 412.249321 210.8
[M+Na-2H]- 374.210136 187.3
[M]+ 353.23492142 187.4
[M]- 353.23601858 187.4
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.