Chembl3526746 (C25H25N3O10S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=C1COC4=CC=C(C=C4)CC5C(=O)NC(=O)S5

InChI

InChI=1S/C25H25N3O10S/c1-28-15-9-13(37-24-20(31)18(29)19(30)21(38-24)23(33)34)6-7-14(15)26-17(28)10-36-12-4-2-11(3-5-12)8-16-22(32)27-25(35)39-16/h2-7,9,16,18-21,24,29-31H,8,10H2,1H3,(H,33,34)(H,27,32,35)/t16?,18-,19-,20+,21-,24+/m0/s1

InChIKey

MQCCAQUHDYHAEX-SEPSEVTNSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-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]+	560.133316	222.6
[M+Na]+	582.115258	227.3
[M-H]-	558.118764	228.3
[M+NH4]+	577.159863	222.9
[M+K]+	598.089198	224.8
[M+H-H2O]+	542.123300	216.0
[M+HCOO]-	604.124241	225.6
[M+CH3COO]-	618.139891	242.4
[M+Na-2H]-	580.100706	215.4
[M]+	559.12549142	226.8
[M]-	559.12658858	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.133316

222.6

[M+Na]+

582.115258

227.3

[M-H]-

558.118764

228.3

[M+NH4]+

577.159863

222.9

[M+K]+

598.089198

224.8

[M+H-H2O]+

542.123300

216.0

[M+HCOO]-

604.124241

225.6

[M+CH3COO]-

618.139891

242.4

[M+Na-2H]-

580.100706

215.4

[M]+

559.12549142

226.8

[M]-

559.12658858

226.8

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

Chembl3526746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe