CID 71752997

Zileuton o-glucuronide

Structural Information

Molecular Formula
C17H20N2O8S
SMILES
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1
InChIKey
CYYKQHWQVGZJRJ-UPZRFPAJSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.09402 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10130 189.4
[M+Na]+ 435.08324 194.2
[M+NH4]+ 430.12784 192.4
[M+K]+ 451.05718 195.0
[M-H]- 411.08674 190.1
[M+Na-2H]- 433.06869 188.5
[M]+ 412.09347 189.9
[M]- 412.09457 189.9
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.