CID 156531442

Amoxicillin metabolite m6

Structural Information

Molecular Formula
C15H19N3O3S
SMILES
CC1(CN2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C
InChI
InChI=1S/C15H19N3O3S/c1-15(2)7-18-13(21)11(14(18)22-15)17-12(20)10(16)8-3-5-9(19)6-4-8/h3-6,10-11,14,19H,7,16H2,1-2H3,(H,17,20)/t10-,11-,14-/m1/s1
InChIKey
WJMDWZIISRREBK-JTNHKYCSSA-N
Compound name
(2R)-2-amino-N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-hydroxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

321.11472 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12200 175.2
[M+Na]+ 344.10394 178.6
[M-H]- 320.10744 178.8
[M+NH4]+ 339.14854 184.9
[M+K]+ 360.07788 178.4
[M+H-H2O]+ 304.11198 163.0
[M+HCOO]- 366.11292 186.6
[M+CH3COO]- 380.12857 211.4
[M+Na-2H]- 342.08939 172.8
[M]+ 321.11417 182.8
[M]- 321.11527 182.8
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

patents stripe