CID 487965

D-glucitol, 1-deoxy-1-sulfo-1-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]-

Structural Information

Molecular Formula
C15H21N3O10S3
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)NC2=NC=CS2
InChI
InChI=1S/C15H21N3O10S3/c19-7-10(20)11(21)12(22)13(23)14(31(26,27)28)17-8-1-3-9(4-2-8)30(24,25)18-15-16-5-6-29-15/h1-6,10-14,17,19-23H,7H2,(H,16,18)(H,26,27,28)/t10-,11-,12+,13-,14?/m1/s1
InChIKey
AUTJMIZRFZMFRV-RQICVUQASA-N
Compound name
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.0389 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.04618 197.5
[M+Na]+ 522.02812 194.6
[M-H]- 498.03162 191.6
[M+NH4]+ 517.07272 198.1
[M+K]+ 538.00206 190.4
[M+H-H2O]+ 482.03616 191.4
[M+HCOO]- 544.03710 192.3
[M+CH3COO]- 558.05275 223.7
[M+Na-2H]- 520.01357 201.1
[M]+ 499.03835 195.6
[M]- 499.03945 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.