PubChemLite - Chembl114712 (C22H17BrCl2N2O3)

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(N=C(C=C3)Cl)Cl

InChI

InChI=1S/C22H17BrCl2N2O3/c23-16-8-4-7-15(11-16)13-27(21(28)17-9-10-19(24)26-20(17)25)18(22(29)30)12-14-5-2-1-3-6-14/h1-11,18H,12-13H2,(H,29,30)/t18-/m0/s1

InChIKey

SJZOQMIIUGGYES-SFHVURJKSA-N

Compound name

(2S)-2-[(3-bromophenyl)methyl-(2,6-dichloropyridine-3-carbonyl)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]+	506.98723	200.3
[M+Na]+	528.96917	209.2
[M-H]-	504.97267	209.8
[M+NH4]+	524.01377	210.1
[M+K]+	544.94311	195.5
[M+H-H2O]+	488.97721	197.7
[M+HCOO]-	550.97815	208.5
[M+CH3COO]-	564.99380	234.1
[M+Na-2H]-	526.95462	201.0
[M]+	505.97940	222.9
[M]-	505.98050	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.98723

200.3

[M+Na]+

528.96917

209.2

[M-H]-

504.97267

209.8

[M+NH4]+

524.01377

210.1

[M+K]+

544.94311

195.5

[M+H-H2O]+

488.97721

197.7

[M+HCOO]-

550.97815

208.5

[M+CH3COO]-

564.99380

234.1

[M+Na-2H]-

526.95462

201.0

[M]+

505.97940

222.9

[M]-

505.98050

222.9

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

Chembl114712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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