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 184.8
[M+Na]+ 362.20904 189.8
[M-H]- 338.21254 190.0
[M+NH4]+ 357.25364 199.2
[M+K]+ 378.18298 183.5
[M+H-H2O]+ 322.21708 176.1
[M+HCOO]- 384.21802 201.9
[M+CH3COO]- 398.23367 206.9
[M+Na-2H]- 360.19449 184.4
[M]+ 339.21927 183.1
[M]- 339.22037 183.1
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

patents stripe