4'-hydroxynimesulide-glucuronide (C20H22N2O12S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	515.096636	203.0
[M+Na]+	537.078578	202.7
[M-H]-	513.082084	205.2
[M+NH4]+	532.123183	203.5
[M+K]+	553.052518	197.2
[M+H-H2O]+	497.086620	198.4
[M+HCOO]-	559.087561	210.5
[M+CH3COO]-	573.103211	228.2
[M+Na-2H]-	535.064026	206.0
[M]+	514.08881142	201.7
[M]-	514.08990858	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.096636

203.0

[M+Na]+

537.078578

202.7

[M-H]-

513.082084

205.2

[M+NH4]+

532.123183

203.5

[M+K]+

553.052518

197.2

[M+H-H2O]+

497.086620

198.4

[M+HCOO]-

559.087561

210.5

[M+CH3COO]-

573.103211

228.2

[M+Na-2H]-

535.064026

206.0

[M]+

514.08881142

201.7

[M]-

514.08990858

201.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4'-hydroxynimesulide-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe