CID 201647

252 dl

Structural Information

Molecular Formula
C18H18N2O4
SMILES
C1=CC=C(C=C1)CNC(=O)C(CC(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18N2O4/c21-16(22)11-15(20-17(23)14-9-5-2-6-10-14)18(24)19-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,24)(H,20,23)(H,21,22)
InChIKey
MPCNWVOCGOVASA-UHFFFAOYSA-N
Compound name
3-benzamido-4-(benzylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12665 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.133926 176.1
[M+Na]+ 349.115868 178.1
[M-H]- 325.119374 180.4
[M+NH4]+ 344.160473 187.4
[M+K]+ 365.089808 175.3
[M+H-H2O]+ 309.123910 167.3
[M+HCOO]- 371.124851 197.0
[M+CH3COO]- 385.140501 209.8
[M+Na-2H]- 347.101316 177.7
[M]+ 326.12610142 174.1
[M]- 326.12719858 174.1
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.