CID 6994977

744-59-2

Structural Information

Molecular Formula
C18H18N2O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CNC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1
InChIKey
CCLJGZGVIQBNDH-HNNXBMFYSA-N
Compound name
(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

141
Patents

326.12665 Da
Monoisotopic Mass

1.7
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

literature stripe

Patent stripe

patents stripe