PubChemLite - Schembl6077404 (C17H17Cl2N3O6)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)C(CC(=O)N)C(=O)O)O

InChI

InChI=1S/C17H17Cl2N3O6/c1-21(6-8-2-3-10(18)11(19)4-8)15(25)9-7-22(16(26)14(9)24)12(17(27)28)5-13(20)23/h2-4,12,24H,5-7H2,1H3,(H2,20,23)(H,27,28)

InChIKey

XPMSRKUKXLKUGI-UHFFFAOYSA-N

Compound name

4-amino-2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-oxobutanoic 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]+	430.05672	190.9
[M+Na]+	452.03866	197.3
[M-H]-	428.04216	195.1
[M+NH4]+	447.08326	201.0
[M+K]+	468.01260	193.7
[M+H-H2O]+	412.04670	185.5
[M+HCOO]-	474.04764	200.1
[M+CH3COO]-	488.06329	228.7
[M+Na-2H]-	450.02411	184.5
[M]+	429.04889	195.1
[M]-	429.04999	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.05672

190.9

[M+Na]+

452.03866

197.3

[M-H]-

428.04216

195.1

[M+NH4]+

447.08326

201.0

[M+K]+

468.01260

193.7

[M+H-H2O]+

412.04670

185.5

[M+HCOO]-

474.04764

200.1

[M+CH3COO]-

488.06329

228.7

[M+Na-2H]-

450.02411

184.5

[M]+

429.04889

195.1

[M]-

429.04999

195.1

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

Schembl6077404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe