PubChemLite - Schembl6076543 (C18H19Cl2N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H19Cl2N3O6/c1-22(8-10-2-3-12(19)13(20)6-10)17(28)11-9-23(18(29)16(11)27)5-4-14(24)21-7-15(25)26/h2-3,6,27H,4-5,7-9H2,1H3,(H,21,24)(H,25,26)

InChIKey

SDFJJGVGQLXKNH-UHFFFAOYSA-N

Compound name

2-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic 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]+	444.07238	196.2
[M+Na]+	466.05432	202.4
[M-H]-	442.05782	200.5
[M+NH4]+	461.09892	206.1
[M+K]+	482.02826	198.3
[M+H-H2O]+	426.06236	190.2
[M+HCOO]-	488.06330	206.5
[M+CH3COO]-	502.07895	230.3
[M+Na-2H]-	464.03977	191.3
[M]+	443.06455	202.1
[M]-	443.06565	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.07238

196.2

[M+Na]+

466.05432

202.4

[M-H]-

442.05782

200.5

[M+NH4]+

461.09892

206.1

[M+K]+

482.02826

198.3

[M+H-H2O]+

426.06236

190.2

[M+HCOO]-

488.06330

206.5

[M+CH3COO]-

502.07895

230.3

[M+Na-2H]-

464.03977

191.3

[M]+

443.06455

202.1

[M]-

443.06565

202.1

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

Schembl6076543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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