PubChemLite - Schembl6077793 (C19H21Cl2N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21Cl2N3O6/c1-23(9-11-2-3-13(20)14(21)8-11)18(29)12-10-24(19(30)17(12)28)7-5-15(25)22-6-4-16(26)27/h2-3,8,28H,4-7,9-10H2,1H3,(H,22,25)(H,26,27)

InChIKey

BWIYYTUIQDVABC-UHFFFAOYSA-N

Compound name

3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic 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]+	458.08803	200.6
[M+Na]+	480.06997	206.4
[M-H]-	456.07347	204.8
[M+NH4]+	475.11457	210.0
[M+K]+	496.04391	202.1
[M+H-H2O]+	440.07801	194.4
[M+HCOO]-	502.07895	210.6
[M+CH3COO]-	516.09460	233.1
[M+Na-2H]-	478.05542	195.2
[M]+	457.08020	206.8
[M]-	457.08130	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.08803

200.6

[M+Na]+

480.06997

206.4

[M-H]-

456.07347

204.8

[M+NH4]+

475.11457

210.0

[M+K]+

496.04391

202.1

[M+H-H2O]+

440.07801

194.4

[M+HCOO]-

502.07895

210.6

[M+CH3COO]-

516.09460

233.1

[M+Na-2H]-

478.05542

195.2

[M]+

457.08020

206.8

[M]-

457.08130

206.8

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

Schembl6077793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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