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]+ 327.13393 176.1
[M+Na]+ 349.11587 178.1
[M-H]- 325.11937 180.4
[M+NH4]+ 344.16047 187.4
[M+K]+ 365.08981 175.3
[M+H-H2O]+ 309.12391 167.3
[M+HCOO]- 371.12485 197.0
[M+CH3COO]- 385.14050 209.8
[M+Na-2H]- 347.10132 177.7
[M]+ 326.12610 174.1
[M]- 326.12720 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.