Chembl3526639 (C19H17Cl3N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N(C2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)NC3=CC(=C(C=C3)Cl)Cl)Cl

InChI

InChI=1S/C19H17Cl3N2O7/c20-8-1-4-10(5-2-8)24(19(30)23-9-3-6-11(21)12(22)7-9)17-15(27)13(25)14(26)16(31-17)18(28)29/h1-7,13-17,25-27H,(H,23,30)(H,28,29)/t13-,14-,15+,16-,17?/m0/s1

InChIKey

LYTMAQKRWKXIFV-CLYSKQOPSA-N

Compound name

(2S,3S,4S,5R)-6-[4-chloro-N-[(3,4-dichlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-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]+	491.017406	200.4
[M+Na]+	512.999348	206.3
[M-H]-	489.002854	206.0
[M+NH4]+	508.043953	205.9
[M+K]+	528.973288	203.6
[M+H-H2O]+	473.007390	195.4
[M+HCOO]-	535.008331	201.5
[M+CH3COO]-	549.023981	234.3
[M+Na-2H]-	510.984796	196.9
[M]+	490.00958142	203.3
[M]-	490.01067858	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.017406

200.4

[M+Na]+

512.999348

206.3

[M-H]-

489.002854

206.0

[M+NH4]+

508.043953

205.9

[M+K]+

528.973288

203.6

[M+H-H2O]+

473.007390

195.4

[M+HCOO]-

535.008331

201.5

[M+CH3COO]-

549.023981

234.3

[M+Na-2H]-

510.984796

196.9

[M]+

490.00958142

203.3

[M]-

490.01067858

203.3

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

Chembl3526639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe