CID 3079825

126517-42-8

Structural Information

Molecular Formula
C23H21ClN2O3
SMILES
C1=CC=C(C=C1)[C@H](CO)NCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H21ClN2O3/c24-18-11-12-20(19(13-18)23(29)17-9-5-2-6-10-17)26-22(28)14-25-21(15-27)16-7-3-1-4-8-16/h1-13,21,25,27H,14-15H2,(H,26,28)/t21-/m0/s1
InChIKey
NKABLVQKDUGQNJ-NRFANRHFSA-N
Compound name
N-(2-benzoyl-4-chlorophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.12408 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.131356 196.2
[M+Na]+ 431.113298 199.9
[M-H]- 407.116804 203.7
[M+NH4]+ 426.157903 205.3
[M+K]+ 447.087238 193.5
[M+H-H2O]+ 391.121340 187.0
[M+HCOO]- 453.122281 212.8
[M+CH3COO]- 467.137931 225.0
[M+Na-2H]- 429.098746 197.2
[M]+ 408.12353142 196.9
[M]- 408.12462858 196.9
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.