PubChemLite - Glucosulfone (C24H36N2O18S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)NC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)S(=O)(=O)O

InChI

InChI=1S/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)/t15-,16-,17-,18-,19+,20+,21-,22-,23?,24?/m1/s1

InChIKey

SQQCWHCJRWYRLB-AGNGBHFPSA-N

Compound name

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[4-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-sulfohexyl]amino]phenyl]sulfonylanilino]hexane-1-sulfonic 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]+	737.11983	221.3
[M+Na]+	759.10177	226.5
[M-H]-	735.10527	226.8
[M+NH4]+	754.14637	225.9
[M+K]+	775.07571	218.6
[M+H-H2O]+	719.10981	205.4
[M+HCOO]-	781.11075	227.7
[M+CH3COO]-	795.12640	231.5
[M+Na-2H]-	757.08722	249.3
[M]+	736.11200	252.7
[M]-	736.11310	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.11983

221.3

[M+Na]+

759.10177

226.5

[M-H]-

735.10527

226.8

[M+NH4]+

754.14637

225.9

[M+K]+

775.07571

218.6

[M+H-H2O]+

719.10981

205.4

[M+HCOO]-

781.11075

227.7

[M+CH3COO]-

795.12640

231.5

[M+Na-2H]-

757.08722

249.3

[M]+

736.11200

252.7

[M]-

736.11310

252.7

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

Glucosulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe