CID 169502187

Amoxicillin metabolite m1

Structural Information

Molecular Formula
C16H19N3O6S
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

381.09946 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10674 189.7
[M+Na]+ 404.08868 191.5
[M-H]- 380.09218 190.6
[M+NH4]+ 399.13328 195.1
[M+K]+ 420.06262 192.2
[M+H-H2O]+ 364.09672 177.9
[M+HCOO]- 426.09766 196.9
[M+CH3COO]- 440.11331 220.2
[M+Na-2H]- 402.07413 184.6
[M]+ 381.09891 197.6
[M]- 381.10001 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.