CID 209816

Phenylpenicillin sodium

Structural Information

Molecular Formula
C15H16N2O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C15H16N2O4S/c1-15(2)10(14(20)21)17-12(19)9(13(17)22-15)16-11(18)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3,(H,16,18)(H,20,21)/t9-,10+,13-/m1/s1
InChIKey
LWLBKAXKNGTFAY-GBIKHYSHSA-N
Compound name
(2S,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

320.08307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09035 172.9
[M+Na]+ 343.07229 176.4
[M+NH4]+ 338.11689 176.1
[M+K]+ 359.04623 172.8
[M-H]- 319.07579 170.7
[M+Na-2H]- 341.05774 173.4
[M]+ 320.08252 171.7
[M]- 320.08362 171.7
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