CID 219076

Fronepidil

Structural Information

Molecular Formula
C21H31NO2
SMILES
CC(C)COCC(COC(C)(C#C)C1=CC=CC=C1)N2CCCC2
InChI
InChI=1S/C21H31NO2/c1-5-21(4,19-11-7-6-8-12-19)24-17-20(16-23-15-18(2)3)22-13-9-10-14-22/h1,6-8,11-12,18,20H,9-10,13-17H2,2-4H3
InChIKey
BFXRCMJRKTUNIQ-UHFFFAOYSA-N
Compound name
1-[1-(2-methylpropoxy)-3-(2-phenylbut-3-yn-2-yloxy)propan-2-yl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

329.23547 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.24275 184.9
[M+Na]+ 352.22469 189.5
[M-H]- 328.22819 186.1
[M+NH4]+ 347.26929 196.7
[M+K]+ 368.19863 183.9
[M+H-H2O]+ 312.23273 170.2
[M+HCOO]- 374.23367 195.1
[M+CH3COO]- 388.24932 215.5
[M+Na-2H]- 350.21014 182.4
[M]+ 329.23492 179.5
[M]- 329.23602 179.5
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

No patent data available for this compound.