CID 154699808

Ns00117539

Structural Information

Molecular Formula
C16H19N3O9S
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19-29(25,26)9-4-2-8(3-5-9)17-15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,17,20-22H,1H3,(H,18,19)(H,23,24)/t11-,12-,13+,14-,15?/m0/s1
InChIKey
MZRHXWAVHGYGKI-OFBDQPAMSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0842 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09148 193.7
[M+Na]+ 452.07342 199.3
[M+NH4]+ 447.11802 194.9
[M+K]+ 468.04736 200.8
[M-H]- 428.07692 195.7
[M+Na-2H]- 450.05887 193.8
[M]+ 429.08365 194.7
[M]- 429.08475 194.7
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

No patent data available for this compound.