CID 3061835

79808-81-4

Structural Information

Molecular Formula
C28H34NO2
SMILES
C[N+]1(CCCC1C(CC2=CC=CC=C2)(CC3=CC=CC=C3)O)CC4=CC=CC=C4OC
InChI
InChI=1S/C28H34NO2/c1-29(22-25-16-9-10-17-26(25)31-2)19-11-18-27(29)28(30,20-23-12-5-3-6-13-23)21-24-14-7-4-8-15-24/h3-10,12-17,27,30H,11,18-22H2,1-2H3/q+1
InChIKey
LYXAAHRQQAVZFF-UHFFFAOYSA-N
Compound name
2-[1-[(2-methoxyphenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.25894 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.26622 209.1
[M+Na]+ 439.24816 211.9
[M-H]- 415.25166 218.0
[M+NH4]+ 434.29276 219.7
[M+K]+ 455.22210 199.5
[M+H-H2O]+ 399.25620 200.7
[M+HCOO]- 461.25714 224.3
[M+CH3COO]- 475.27279 215.7
[M+Na-2H]- 437.23361 211.6
[M]+ 416.25839 205.6
[M]- 416.25949 205.6
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.