CID 227387

5452-63-1

Structural Information

Molecular Formula
C18H15NO7
SMILES
C1=CC=C(C=C1)CC(C(=O)O)(C(=O)O)NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H15NO7/c20-14(12-8-4-5-9-13(12)15(21)22)19-18(16(23)24,17(25)26)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
HNKGPAFORKQASZ-UHFFFAOYSA-N
Compound name
2-benzyl-2-[(2-carboxybenzoyl)amino]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.08484 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09212 177.2
[M+Na]+ 380.07406 180.0
[M-H]- 356.07756 179.4
[M+NH4]+ 375.11866 186.0
[M+K]+ 396.04800 178.1
[M+H-H2O]+ 340.08210 169.6
[M+HCOO]- 402.08304 193.2
[M+CH3COO]- 416.09869 208.5
[M+Na-2H]- 378.05951 178.4
[M]+ 357.08429 175.9
[M]- 357.08539 175.9
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.