CID 508811

N-[2-[[1-[(4-chlorophenyl)methyl]azepan-3-yl]amino]-2-oxo-ethyl]-3-nitro-benzamide

Structural Information

Molecular Formula
C22H25ClN4O4
SMILES
C1CCN(CC(C1)NC(=O)CNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H25ClN4O4/c23-18-9-7-16(8-10-18)14-26-11-2-1-5-19(15-26)25-21(28)13-24-22(29)17-4-3-6-20(12-17)27(30)31/h3-4,6-10,12,19H,1-2,5,11,13-15H2,(H,24,29)(H,25,28)
InChIKey
HBAXAHGMLQVWGE-UHFFFAOYSA-N
Compound name
N-[2-[[1-[(4-chlorophenyl)methyl]azepan-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.15643 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16371 207.3
[M+Na]+ 467.14565 207.5
[M-H]- 443.14915 214.7
[M+NH4]+ 462.19025 213.0
[M+K]+ 483.11959 204.8
[M+H-H2O]+ 427.15369 200.9
[M+HCOO]- 489.15463 221.5
[M+CH3COO]- 503.17028 225.6
[M+Na-2H]- 465.13110 208.1
[M]+ 444.15588 200.8
[M]- 444.15698 200.8
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.