PubChemLite - Chembl115391 (C23H17BrCl3NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)Br)C(=O)C3=C(C=C(C=C3Cl)Cl)Cl

InChI

InChI=1S/C23H17BrCl3NO3/c24-16-8-4-7-15(9-16)13-28(20(23(30)31)10-14-5-2-1-3-6-14)22(29)21-18(26)11-17(25)12-19(21)27/h1-9,11-12,20H,10,13H2,(H,30,31)/t20-/m0/s1

InChIKey

XZTXNBROXZPDOS-FQEVSTJZSA-N

Compound name

(2S)-2-[(3-bromophenyl)methyl-(2,4,6-trichlorobenzoyl)amino]-3-phenylpropanoic 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]+	539.95302	204.8
[M+Na]+	561.93496	214.7
[M-H]-	537.93846	214.6
[M+NH4]+	556.97956	215.3
[M+K]+	577.90890	200.5
[M+H-H2O]+	521.94300	203.7
[M+HCOO]-	583.94394	209.1
[M+CH3COO]-	597.95959	239.0
[M+Na-2H]-	559.92041	203.4
[M]+	538.94519	228.0
[M]-	538.94629	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.95302

204.8

[M+Na]+

561.93496

214.7

[M-H]-

537.93846

214.6

[M+NH4]+

556.97956

215.3

[M+K]+

577.90890

200.5

[M+H-H2O]+

521.94300

203.7

[M+HCOO]-

583.94394

209.1

[M+CH3COO]-

597.95959

239.0

[M+Na-2H]-

559.92041

203.4

[M]+

538.94519

228.0

[M]-

538.94629

228.0

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

Chembl115391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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