PubChemLite - Carboxamide deriv. 4ak (C20H25Cl2N3O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC1=C(C=C(C=C1)Cl)Cl)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C

InChI

InChI=1S/C20H25Cl2N3O5/c1-3-7-25(8-6-12-4-5-13(21)9-14(12)22)19(27)18-17(24-11(2)26)15(23)10-16(30-18)20(28)29/h4-5,9-10,15,17-18H,3,6-8,23H2,1-2H3,(H,24,26)(H,28,29)/t15-,17+,18+/m0/s1

InChIKey

GECSHGIJOCAZTF-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(2,4-dichlorophenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic 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]+	458.12441	208.7
[M+Na]+	480.10635	213.2
[M-H]-	456.10985	214.7
[M+NH4]+	475.15095	216.5
[M+K]+	496.08029	210.2
[M+H-H2O]+	440.11439	202.1
[M+HCOO]-	502.11533	218.1
[M+CH3COO]-	516.13098	240.1
[M+Na-2H]-	478.09180	203.7
[M]+	457.11658	213.1
[M]-	457.11768	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.12441

208.7

[M+Na]+

480.10635

213.2

[M-H]-

456.10985

214.7

[M+NH4]+

475.15095

216.5

[M+K]+

496.08029

210.2

[M+H-H2O]+

440.11439

202.1

[M+HCOO]-

502.11533

218.1

[M+CH3COO]-

516.13098

240.1

[M+Na-2H]-

478.09180

203.7

[M]+

457.11658

213.1

[M]-

457.11768

213.1

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

Carboxamide deriv. 4ak

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe