Amoxicillin metabolite m3 (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)N)C(=O)O)CO

InChI

InChI=1S/C16H19N3O6S/c1-16(6-20)11(15(24)25)19-13(23)10(14(19)26-16)18-12(22)9(17)7-2-4-8(21)5-3-7/h2-5,9-11,14,20-21H,6,17H2,1H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-,16?/m1/s1

InChIKey

RDJRMSBUPDIQQL-CYMCBZLMSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-3-methyl-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	189.1
[M+Na]+	404.088678	190.1
[M-H]-	380.092184	189.6
[M+NH4]+	399.133283	194.2
[M+K]+	420.062618	190.8
[M+H-H2O]+	364.096720	176.9
[M+HCOO]-	426.097661	196.4
[M+CH3COO]-	440.113311	218.8
[M+Na-2H]-	402.074126	184.6
[M]+	381.09891142	196.6
[M]-	381.10000858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.106736

189.1

[M+Na]+

404.088678

190.1

[M-H]-

380.092184

189.6

[M+NH4]+

399.133283

194.2

[M+K]+

420.062618

190.8

[M+H-H2O]+

364.096720

176.9

[M+HCOO]-

426.097661

196.4

[M+CH3COO]-

440.113311

218.8

[M+Na-2H]-

402.074126

184.6

[M]+

381.09891142

196.6

[M]-

381.10000858

196.6

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

Amoxicillin metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe