Amoxicillin metabolite m1 (C16H19N3O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC(=C(C=C3)O)O)N)C(=O)O)C

InChI

InChI=1S/C16H19N3O6S/c1-16(2)11(15(24)25)19-13(23)10(14(19)26-16)18-12(22)9(17)6-3-4-7(20)8(21)5-6/h3-5,9-11,14,20-21H,17H2,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1

InChIKey

VQSQSODITREYBR-NJBDSQKTSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-amino-2-(3,4-dihydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	382.106736	189.7
[M+Na]+	404.088678	191.5
[M-H]-	380.092184	190.6
[M+NH4]+	399.133283	195.1
[M+K]+	420.062618	192.2
[M+H-H2O]+	364.096720	177.9
[M+HCOO]-	426.097661	196.9
[M+CH3COO]-	440.113311	220.2
[M+Na-2H]-	402.074126	184.6
[M]+	381.09891142	197.6
[M]-	381.10000858	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.106736

189.7

[M+Na]+

404.088678

191.5

[M-H]-

380.092184

190.6

[M+NH4]+

399.133283

195.1

[M+K]+

420.062618

192.2

[M+H-H2O]+

364.096720

177.9

[M+HCOO]-

426.097661

196.9

[M+CH3COO]-

440.113311

220.2

[M+Na-2H]-

402.074126

184.6

[M]+

381.09891142

197.6

[M]-

381.10000858

197.6

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

Amoxicillin metabolite m1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe