Amoxicillin metabolite m5 (C16H17N3O7S)

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)O

InChI

InChI=1S/C16H17N3O7S/c1-16(15(25)26)10(14(23)24)19-12(22)9(13(19)27-16)18-11(21)8(17)6-2-4-7(20)5-3-6/h2-5,8-10,13,20H,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t8-,9-,10+,13-,16?/m1/s1

InChIKey

NGOMLVVXMFBMPS-DNGXBPSFSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic 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]+	396.086016	192.0
[M+Na]+	418.067958	192.2
[M-H]-	394.071464	192.4
[M+NH4]+	413.112563	196.0
[M+K]+	434.041898	193.9
[M+H-H2O]+	378.076000	179.8
[M+HCOO]-	440.076941	198.4
[M+CH3COO]-	454.092591	221.5
[M+Na-2H]-	416.053406	186.8
[M]+	395.07819142	199.4
[M]-	395.07928858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.086016

192.0

[M+Na]+

418.067958

192.2

[M-H]-

394.071464

192.4

[M+NH4]+

413.112563

196.0

[M+K]+

434.041898

193.9

[M+H-H2O]+

378.076000

179.8

[M+HCOO]-

440.076941

198.4

[M+CH3COO]-

454.092591

221.5

[M+Na-2H]-

416.053406

186.8

[M]+

395.07819142

199.4

[M]-

395.07928858

199.4

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

Amoxicillin metabolite m5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe