Amoxicillin metabolite m4 (C16H17N3O6S)

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)C=O

InChI

InChI=1S/C16H17N3O6S/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/h2-6,9-11,14,21H,17H2,1H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-,16?/m1/s1

InChIKey

LHMJKPIHFZSGQO-CYMCBZLMSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-formyl-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]+	380.091076	187.8
[M+Na]+	402.073018	189.6
[M-H]-	378.076524	189.8
[M+NH4]+	397.117623	193.7
[M+K]+	418.046958	190.4
[M+H-H2O]+	362.081060	175.6
[M+HCOO]-	424.082001	196.8
[M+CH3COO]-	438.097651	220.0
[M+Na-2H]-	400.058466	183.8
[M]+	379.08325142	196.4
[M]-	379.08434858	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.091076

187.8

[M+Na]+

402.073018

189.6

[M-H]-

378.076524

189.8

[M+NH4]+

397.117623

193.7

[M+K]+

418.046958

190.4

[M+H-H2O]+

362.081060

175.6

[M+HCOO]-

424.082001

196.8

[M+CH3COO]-

438.097651

220.0

[M+Na-2H]-

400.058466

183.8

[M]+

379.08325142

196.4

[M]-

379.08434858

196.4

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

Amoxicillin metabolite m4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe