Bentiromide (C23H20N2O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	405.144476	194.2
[M+Na]+	427.126418	196.1
[M-H]-	403.129924	200.6
[M+NH4]+	422.171023	201.3
[M+K]+	443.100358	192.4
[M+H-H2O]+	387.134460	184.2
[M+HCOO]-	449.135401	213.2
[M+CH3COO]-	463.151051	223.7
[M+Na-2H]-	425.111866	194.3
[M]+	404.13665142	191.7
[M]-	404.13774858	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.144476

194.2

[M+Na]+

427.126418

196.1

[M-H]-

403.129924

200.6

[M+NH4]+

422.171023

201.3

[M+K]+

443.100358

192.4

[M+H-H2O]+

387.134460

184.2

[M+HCOO]-

449.135401

213.2

[M+CH3COO]-

463.151051

223.7

[M+Na-2H]-

425.111866

194.3

[M]+

404.13665142

191.7

[M]-

404.13774858

191.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bentiromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe