CID 3061829

1-(fluorobenzyl)-2-(1-hydroxy-2-phenyl-1-benzylethyl)-1-methylpyrrolidinium iodide

Structural Information

Molecular Formula
C27H31FNO
SMILES
C[N+]1(CCCC1C(CC2=CC=CC=C2)(CC3=CC=CC=C3)O)CC4=CC=CC=C4F
InChI
InChI=1S/C27H31FNO/c1-29(21-24-15-8-9-16-25(24)28)18-10-17-26(29)27(30,19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23/h2-9,11-16,26,30H,10,17-21H2,1H3/q+1
InChIKey
QMIBEJZBNXFSLX-UHFFFAOYSA-N
Compound name
2-[1-[(2-fluorophenyl)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

404.23895 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.24623 204.3
[M+Na]+ 427.22817 207.9
[M-H]- 403.23167 212.0
[M+NH4]+ 422.27277 215.5
[M+K]+ 443.20211 194.5
[M+H-H2O]+ 387.23621 195.3
[M+HCOO]- 449.23715 218.7
[M+CH3COO]- 463.25280 213.5
[M+Na-2H]- 425.21362 206.5
[M]+ 404.23840 198.2
[M]- 404.23950 198.2
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.