CID 127893

5-benzamido-2-benzyl-4-oxopentanoic acid

Structural Information

Molecular Formula
C19H19NO4
SMILES
C1=CC=C(C=C1)CC(CC(=O)CNC(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H19NO4/c21-17(13-20-18(22)15-9-5-2-6-10-15)12-16(19(23)24)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)(H,23,24)
InChIKey
PIWHBPJCPCXFEU-UHFFFAOYSA-N
Compound name
5-benzamido-2-benzyl-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

325.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13868 177.2
[M+Na]+ 348.12062 179.5
[M-H]- 324.12412 181.3
[M+NH4]+ 343.16522 188.8
[M+K]+ 364.09456 176.4
[M+H-H2O]+ 308.12866 168.5
[M+HCOO]- 370.12960 196.7
[M+CH3COO]- 384.14525 208.1
[M+Na-2H]- 346.10607 177.7
[M]+ 325.13085 176.3
[M]- 325.13195 176.3
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

patents stripe