PubChemLite - A-d-glucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-[(benzo[b]thien-5-ylcarbonyl)amino]-2-deoxy- (C22H29NO10S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@H]([C@H](C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C3=CC4=C(C=C3)SC=C4)O)O)O)CO

InChI

InChI=1S/C22H29NO10S/c24-7-11-6-12(17(27)20(30)16(11)26)32-22-15(19(29)18(28)13(8-25)33-22)23-21(31)10-1-2-14-9(5-10)3-4-34-14/h1-5,11-13,15-20,22,24-30H,6-8H2,(H,23,31)/t11-,12?,13-,15-,16-,17+,18-,19-,20-,22+/m1/s1

InChIKey

POMNZDVDHCFMMI-KDVAPZKOSA-N

Compound name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]-1-benzothiophene-5-carboxamide

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]+	500.15848	206.6
[M+Na]+	522.14042	207.9
[M-H]-	498.14392	208.1
[M+NH4]+	517.18502	210.1
[M+K]+	538.11436	205.9
[M+H-H2O]+	482.14846	200.8
[M+HCOO]-	544.14940	208.2
[M+CH3COO]-	558.16505	231.4
[M+Na-2H]-	520.12587	202.3
[M]+	499.15065	205.8
[M]-	499.15175	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15848

206.6

[M+Na]+

522.14042

207.9

[M-H]-

498.14392

208.1

[M+NH4]+

517.18502

210.1

[M+K]+

538.11436

205.9

[M+H-H2O]+

482.14846

200.8

[M+HCOO]-

544.14940

208.2

[M+CH3COO]-

558.16505

231.4

[M+Na-2H]-

520.12587

202.3

[M]+

499.15065

205.8

[M]-

499.15175

205.8

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

A-d-glucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-[(benzo[b]thien-5-ylcarbonyl)amino]-2-deoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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