Ns00117498 (C20H19Cl2NO10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1O)CC(=O)O)NC2=C(C=C(C=C2Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C20H19Cl2NO10/c21-10-5-9(32-20-17(29)15(27)16(28)18(33-20)19(30)31)6-11(22)14(10)23-12-2-1-8(24)3-7(12)4-13(25)26/h1-3,5-6,15-18,20,23-24,27-29H,4H2,(H,25,26)(H,30,31)/t15-,16-,17+,18-,20?/m0/s1

InChIKey

LCMVCHAFCNHEIV-BCHVZBRRSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)-4-hydroxyanilino]-3,5-dichlorophenoxy]-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]+	504.045876	201.8
[M+Na]+	526.027818	207.5
[M-H]-	502.031324	205.2
[M+NH4]+	521.072423	204.7
[M+K]+	542.001758	205.5
[M+H-H2O]+	486.035860	196.3
[M+HCOO]-	548.036801	203.6
[M+CH3COO]-	562.052451	233.3
[M+Na-2H]-	524.013266	197.7
[M]+	503.03805142	205.5
[M]-	503.03914858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.045876

201.8

[M+Na]+

526.027818

207.5

[M-H]-

502.031324

205.2

[M+NH4]+

521.072423

204.7

[M+K]+

542.001758

205.5

[M+H-H2O]+

486.035860

196.3

[M+HCOO]-

548.036801

203.6

[M+CH3COO]-

562.052451

233.3

[M+Na-2H]-

524.013266

197.7

[M]+

503.03805142

205.5

[M]-

503.03914858

205.5

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

Ns00117498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe