CID 56603737

N-[1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-ylidene]acetamide

Structural Information

Molecular Formula
C29H31FN4O3
SMILES
CC1=C([N+](=CC=C1)[O-])C(=O)N2CCC(=CC(=O)NC3CCN(C3)CC4=CC5=C(C=C4)C=C(C=C5)F)CC2
InChI
InChI=1S/C29H31FN4O3/c1-20-3-2-11-34(37)28(20)29(36)33-13-8-21(9-14-33)16-27(35)31-26-10-12-32(19-26)18-22-4-5-24-17-25(30)7-6-23(24)15-22/h2-7,11,15-17,26H,8-10,12-14,18-19H2,1H3,(H,31,35)
InChIKey
AINQBHMFEKHERT-UHFFFAOYSA-N
Compound name
N-[1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.238 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.24528 222.2
[M+Na]+ 525.22722 234.3
[M+NH4]+ 520.27182 226.9
[M+K]+ 541.20116 230.5
[M-H]- 501.23072 227.6
[M+Na-2H]- 523.21267 226.8
[M]+ 502.23745 225.0
[M]- 502.23855 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.