CID 487090

Glucosulfone

Structural Information

Molecular Formula
C24H36N2O18S3
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

compound 2d structure
2
Annotation Hits

49
References

2158
Patents

736.11255 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.11983 228.1
[M+Na]+ 759.10177 235.9
[M+NH4]+ 754.14637 233.6
[M+K]+ 775.07571 232.7
[M-H]- 735.10527 226.9
[M+Na-2H]- 757.08722 256.6
[M]+ 736.11200 231.7
[M]- 736.11310 231.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe