Ns00117254 (C20H19Cl2NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19Cl2NO9/c21-9-5-6-11(31-20-17(28)15(26)16(27)18(32-20)19(29)30)13(22)14(9)23-10-4-2-1-3-8(10)7-12(24)25/h1-6,15-18,20,23,26-28H,7H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1

InChIKey

ARGURFYRBZGESR-BCHVZBRRSA-N

Compound name

(2S,3S,4S,5R)-6-[3-[2-(carboxymethyl)anilino]-2,4-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]+	488.050976	200.3
[M+Na]+	510.032918	206.0
[M-H]-	486.036424	204.6
[M+NH4]+	505.077523	204.4
[M+K]+	526.006858	203.4
[M+H-H2O]+	470.040960	194.4
[M+HCOO]-	532.041901	203.3
[M+CH3COO]-	546.057551	230.8
[M+Na-2H]-	508.018366	196.8
[M]+	487.04315142	203.8
[M]-	487.04424858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.050976

200.3

[M+Na]+

510.032918

206.0

[M-H]-

486.036424

204.6

[M+NH4]+

505.077523

204.4

[M+K]+

526.006858

203.4

[M+H-H2O]+

470.040960

194.4

[M+HCOO]-

532.041901

203.3

[M+CH3COO]-

546.057551

230.8

[M+Na-2H]-

508.018366

196.8

[M]+

487.04315142

203.8

[M]-

487.04424858

203.8

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

Ns00117254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe