Chembl3542322 (C25H25N3O10S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)O)N=C1COC3=CC=C(C=C3)CC4C(=O)N(C(=O)S4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

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

InChIKey

YYZDNTNEFQUACB-XKNZTYMWSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-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	224.1
[M+Na]+	582.115258	229.5
[M-H]-	558.118764	230.1
[M+NH4]+	577.159863	224.6
[M+K]+	598.089198	227.1
[M+H-H2O]+	542.123300	217.8
[M+HCOO]-	604.124241	227.0
[M+CH3COO]-	618.139891	244.0
[M+Na-2H]-	580.100706	216.2
[M]+	559.12549142	228.8
[M]-	559.12658858	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.133316

224.1

[M+Na]+

582.115258

229.5

[M-H]-

558.118764

230.1

[M+NH4]+

577.159863

224.6

[M+K]+

598.089198

227.1

[M+H-H2O]+

542.123300

217.8

[M+HCOO]-

604.124241

227.0

[M+CH3COO]-

618.139891

244.0

[M+Na-2H]-

580.100706

216.2

[M]+

559.12549142

228.8

[M]-

559.12658858

228.8

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

Chembl3542322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe