CID 6957673

Bentiromide

Structural Information

Molecular Formula
C23H20N2O5
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1
InChIKey
SPPTWHFVYKCNNK-FQEVSTJZSA-N
Compound name
4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

170
References

778
Patents

404.1372 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14448 196.3
[M+Na]+ 427.12642 206.6
[M+NH4]+ 422.17102 200.6
[M+K]+ 443.10036 201.9
[M-H]- 403.12992 200.5
[M+Na-2H]- 425.11187 203.5
[M]+ 404.13665 198.5
[M]- 404.13775 198.5
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