PubChemLite - 1,1-dimethylpropyl 4-[3-acetamido-n-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate (C27H31Cl2N3O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=CC(=C2)NC(=O)C)C(=O)N(C)C

InChI

InChI=1S/C27H31Cl2N3O6/c1-7-27(3,4)38-26(37)23(34)14-24(35)32(15-17-8-9-21(28)22(29)10-17)20-12-18(25(36)31(5)6)11-19(13-20)30-16(2)33/h8-13H,7,14-15H2,1-6H3,(H,30,33)

InChIKey

LCISFPGQCQZIQS-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl 4-[3-acetamido-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

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]+	564.16628	227.7
[M+Na]+	586.14822	231.1
[M-H]-	562.15172	236.3
[M+NH4]+	581.19282	233.9
[M+K]+	602.12216	229.8
[M+H-H2O]+	546.15626	220.7
[M+HCOO]-	608.15720	238.7
[M+CH3COO]-	622.17285	264.1
[M+Na-2H]-	584.13367	222.2
[M]+	563.15845	239.1
[M]-	563.15955	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.16628

227.7

[M+Na]+

586.14822

231.1

[M-H]-

562.15172

236.3

[M+NH4]+

581.19282

233.9

[M+K]+

602.12216

229.8

[M+H-H2O]+

546.15626

220.7

[M+HCOO]-

608.15720

238.7

[M+CH3COO]-

622.17285

264.1

[M+Na-2H]-

584.13367

222.2

[M]+

563.15845

239.1

[M]-

563.15955

239.1

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

1,1-dimethylpropyl 4-[3-acetamido-n-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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