Celecoxib-glucuronide (C22H20F3N3O9S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)OC4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C22H20F3N3O9S/c23-22(24,25)15-9-14(28(27-15)11-3-7-13(8-4-11)38(26,34)35)10-1-5-12(6-2-10)36-21-18(31)16(29)17(30)19(37-21)20(32)33/h1-9,16-19,21,29-31H,(H,32,33)(H2,26,34,35)/t16-,17-,18+,19-,21?/m1/s1

InChIKey

BMBHPAUFWUKYDR-AVPDHNOJSA-N

Compound name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]oxane-2-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]+	560.094476	219.6
[M+Na]+	582.076418	224.6
[M-H]-	558.079924	222.0
[M+NH4]+	577.121023	218.3
[M+K]+	598.050358	221.7
[M+H-H2O]+	542.084460	209.3
[M+HCOO]-	604.085401	221.2
[M+CH3COO]-	618.101051	242.7
[M+Na-2H]-	580.061866	217.2
[M]+	559.08665142	217.4
[M]-	559.08774858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.094476

219.6

[M+Na]+

582.076418

224.6

[M-H]-

558.079924

222.0

[M+NH4]+

577.121023

218.3

[M+K]+

598.050358

221.7

[M+H-H2O]+

542.084460

209.3

[M+HCOO]-

604.085401

221.2

[M+CH3COO]-

618.101051

242.7

[M+Na-2H]-

580.061866

217.2

[M]+

559.08665142

217.4

[M]-

559.08774858

217.4

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

Celecoxib-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe