59180-54-0 (C26H25Cl2N3O3)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)N(CCC1=CC=CC=C1)C(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl

InChI

InChI=1S/C26H25Cl2N3O3/c1-30(17-25(33)31(24(32)16-29)14-13-18-7-3-2-4-8-18)23-12-11-19(27)15-21(23)26(34)20-9-5-6-10-22(20)28/h2-12,15H,13-14,16-17,29H2,1H3

InChIKey

NYSOINTUZWDISR-UHFFFAOYSA-N

Compound name

2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]acetyl]-N-(2-phenylethyl)acetamide

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]+	498.134576	219.5
[M+Na]+	520.116518	223.4
[M-H]-	496.120024	229.7
[M+NH4]+	515.161123	227.2
[M+K]+	536.090458	218.3
[M+H-H2O]+	480.124560	210.0
[M+HCOO]-	542.125501	233.3
[M+CH3COO]-	556.141151	250.0
[M+Na-2H]-	518.101966	216.0
[M]+	497.12675142	225.4
[M]-	497.12784858	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.134576

219.5

[M+Na]+

520.116518

223.4

[M-H]-

496.120024

229.7

[M+NH4]+

515.161123

227.2

[M+K]+

536.090458

218.3

[M+H-H2O]+

480.124560

210.0

[M+HCOO]-

542.125501

233.3

[M+CH3COO]-

556.141151

250.0

[M+Na-2H]-

518.101966

216.0

[M]+

497.12675142

225.4

[M]-

497.12784858

225.4

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

59180-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe