PubChemLite - Chembl3527373 (C17H20N2O7S)

Structural Information

Molecular Formula

SMILES

C1CSC2=N[C@H](CN21)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C17H20N2O7S/c20-11-12(21)14(15(23)24)26-16(13(11)22)25-9-3-1-8(2-4-9)10-7-19-5-6-27-17(19)18-10/h1-4,10-14,16,20-22H,5-7H2,(H,23,24)/t10-,11+,12+,13-,14+,16-/m1/s1

InChIKey

OLKMPBDHRLXWMT-TXLQLUPRSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenoxy]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]+	397.10640	185.9
[M+Na]+	419.08834	191.0
[M-H]-	395.09184	189.9
[M+NH4]+	414.13294	195.3
[M+K]+	435.06228	188.7
[M+H-H2O]+	379.09638	180.8
[M+HCOO]-	441.09732	191.3
[M+CH3COO]-	455.11297	193.6
[M+Na-2H]-	417.07379	180.9
[M]+	396.09857	185.6
[M]-	396.09967	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.10640

185.9

[M+Na]+

419.08834

191.0

[M-H]-

395.09184

189.9

[M+NH4]+

414.13294

195.3

[M+K]+

435.06228

188.7

[M+H-H2O]+

379.09638

180.8

[M+HCOO]-

441.09732

191.3

[M+CH3COO]-

455.11297

193.6

[M+Na-2H]-

417.07379

180.9

[M]+

396.09857

185.6

[M]-

396.09967

185.6

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

Chembl3527373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe