CID 169502063

4'-hydroxynimesulide-glucuronide

Structural Information

Molecular Formula
C20H22N2O12S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](C3O)O)O)O)C(=O)O
InChI
InChI=1S/C20H22N2O12S/c1-35(31,32)21-12-7-2-9(22(29)30)8-13(12)33-10-3-5-11(6-4-10)34-19-14(20(27)28)15(23)16(24)17(25)18(19)26/h2-8,14-19,21,23-26H,1H3,(H,27,28)/t14-,15-,16+,17-,18?,19?/m1/s1
InChIKey
PLRRJANQBNTMNC-XGUBDDBMSA-N
Compound name
(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-[4-[2-(methanesulfonamido)-5-nitrophenoxy]phenoxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

514.08936 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.09664 203.0
[M+Na]+ 537.07858 202.7
[M-H]- 513.08208 205.2
[M+NH4]+ 532.12318 203.5
[M+K]+ 553.05252 197.2
[M+H-H2O]+ 497.08662 198.4
[M+HCOO]- 559.08756 210.5
[M+CH3COO]- 573.10321 228.2
[M+Na-2H]- 535.06403 206.0
[M]+ 514.08881 201.7
[M]- 514.08991 201.7
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.