CID 115766

M-(3-sec-butyl-1-(p-hydroxyphenethyl)-3-pyrrolidinyl)phenol hydrochloride hydrate

Structural Information

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

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.22710 184.9
[M+Na]+ 362.20904 189.7
[M-H]- 338.21254 190.3
[M+NH4]+ 357.25364 199.3
[M+K]+ 378.18298 184.0
[M+H-H2O]+ 322.21708 176.5
[M+HCOO]- 384.21802 201.0
[M+CH3COO]- 398.23367 207.8
[M+Na-2H]- 360.19449 183.5
[M]+ 339.21927 182.7
[M]- 339.22037 182.7
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.