PubChemLite - Acetaminophen glucuronide (C14H17NO8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

InChIKey

IPROLSVTVHAQLE-BYNIDDHOSA-N

Compound name

(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-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]+	328.10271	170.2
[M+Na]+	350.08465	174.6
[M-H]-	326.08815	172.3
[M+NH4]+	345.12925	179.5
[M+K]+	366.05859	174.3
[M+H-H2O]+	310.09269	163.0
[M+HCOO]-	372.09363	184.0
[M+CH3COO]-	386.10928	203.4
[M+Na-2H]-	348.07010	169.5
[M]+	327.09488	168.5
[M]-	327.09598	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.10271

170.2

[M+Na]+

350.08465

174.6

[M-H]-

326.08815

172.3

[M+NH4]+

345.12925

179.5

[M+K]+

366.05859

174.3

[M+H-H2O]+

310.09269

163.0

[M+HCOO]-

372.09363

184.0

[M+CH3COO]-

386.10928

203.4

[M+Na-2H]-

348.07010

169.5

[M]+

327.09488

168.5

[M]-

327.09598

168.5

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

Acetaminophen glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe