CID 117396

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

Structural Information

Molecular Formula
C22H29NO2
SMILES
CCCCC1(CCN(C1)CCC2=CC=C(C=C2)O)C3=CC(=CC=C3)O
InChI
InChI=1S/C22H29NO2/c1-2-3-12-22(19-5-4-6-21(25)16-19)13-15-23(17-22)14-11-18-7-9-20(24)10-8-18/h4-10,16,24-25H,2-3,11-15,17H2,1H3
InChIKey
APLWQUZBMDUOJY-UHFFFAOYSA-N
Compound name
3-[3-butyl-1-[2-(4-hydroxyphenyl)ethyl]pyrrolidin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.21982 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.22710 186.3
[M+Na]+ 362.20904 198.7
[M+NH4]+ 357.25364 195.2
[M+K]+ 378.18298 190.1
[M-H]- 338.21254 190.9
[M+Na-2H]- 360.19449 194.6
[M]+ 339.21927 189.5
[M]- 339.22037 189.5
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

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