CID 3031581

1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpyrrolidinium iodide

Structural Information

Molecular Formula
C21H27N2O
SMILES
C[N+]1(CCCC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C21H26N2O/c1-23(15-8-9-16-23)17-14-21(20(22)24,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13H,8-9,14-17H2,1H3,(H-,22,24)/p+1
InChIKey
DGZNXGXAARWGIX-UHFFFAOYSA-O
Compound name
4-(1-methylpyrrolidin-1-ium-1-yl)-2,2-diphenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.21234 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.21962 180.7
[M+Na]+ 346.20156 183.4
[M-H]- 322.20506 187.6
[M+NH4]+ 341.24616 195.4
[M+K]+ 362.17550 172.8
[M+H-H2O]+ 306.20960 174.3
[M+HCOO]- 368.21054 198.3
[M+CH3COO]- 382.22619 201.3
[M+Na-2H]- 344.18701 185.3
[M]+ 323.21179 174.5
[M]- 323.21289 174.5
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.