Amoxicillin metabolite m2 (C17H20N2O5S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=C(C=C1)O)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O

InChI

InChI=1S/C17H20N2O5S/c1-8(9-4-6-10(20)7-5-9)13(21)18-11-14(22)19-12(16(23)24)17(2,3)25-15(11)19/h4-8,11-12,15,20H,1-3H3,(H,18,21)(H,23,24)/t8-,11-,12+,15-/m1/s1

InChIKey

LSHQTRSAVZLTSK-UPSWMWPXSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)propanoyl]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]+	365.116556	185.1
[M+Na]+	387.098498	188.1
[M-H]-	363.102004	187.9
[M+NH4]+	382.143103	192.7
[M+K]+	403.072438	188.4
[M+H-H2O]+	347.106540	173.8
[M+HCOO]-	409.107481	193.4
[M+CH3COO]-	423.123131	216.2
[M+Na-2H]-	385.083946	180.7
[M]+	364.10873142	195.2
[M]-	364.10982858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.116556

185.1

[M+Na]+

387.098498

188.1

[M-H]-

363.102004

187.9

[M+NH4]+

382.143103

192.7

[M+K]+

403.072438

188.4

[M+H-H2O]+

347.106540

173.8

[M+HCOO]-

409.107481

193.4

[M+CH3COO]-

423.123131

216.2

[M+Na-2H]-

385.083946

180.7

[M]+

364.10873142

195.2

[M]-

364.10982858

195.2

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

Amoxicillin metabolite m2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe