CID 272833

Phenethicillin

Structural Information

Molecular Formula
C17H20N2O5S
SMILES
CC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3
InChI
InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1
InChIKey
NONJJLVGHLVQQM-JHXYUMNGSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

165
References

15073
Patents

364.10928 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11656 185.0
[M+Na]+ 387.09850 187.2
[M+NH4]+ 382.14310 187.2
[M+K]+ 403.07244 184.5
[M-H]- 363.10200 182.0
[M+Na-2H]- 385.08395 184.4
[M]+ 364.10873 183.3
[M]- 364.10983 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe