CID 11189425

Jm5b01461, compound 30

Structural Information

Molecular Formula
C22H18ClN3O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H18ClN3O4/c23-18-14-17(26(29)30)11-12-19(18)24-22(28)20(13-15-7-3-1-4-8-15)25-21(27)16-9-5-2-6-10-16/h1-12,14,20H,13H2,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKey
FXDVSEXSZHQYNI-FQEVSTJZSA-N
Compound name
N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

423.09857 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10585 198.1
[M+Na]+ 446.08779 200.1
[M-H]- 422.09129 206.4
[M+NH4]+ 441.13239 205.8
[M+K]+ 462.06173 191.0
[M+H-H2O]+ 406.09583 192.9
[M+HCOO]- 468.09677 217.0
[M+CH3COO]- 482.11242 222.4
[M+Na-2H]- 444.07324 201.2
[M]+ 423.09802 197.3
[M]- 423.09912 197.3
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.