CID 6442025

Antibiotic ps 7

Structural Information

Molecular Formula
C13H16N2O4S
SMILES
CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C
InChI
InChI=1S/C13H16N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h4-5,8-9H,3,6H2,1-2H3,(H,14,16)(H,18,19)/b5-4+/t8-,9-/m1/s1
InChIKey
PQZKMTPCUYSWBM-HOMPQPGZSA-N
Compound name
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

296.08307 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09035 171.9
[M+Na]+ 319.07229 173.7
[M+NH4]+ 314.11689 172.6
[M+K]+ 335.04623 172.1
[M-H]- 295.07579 166.9
[M+Na-2H]- 317.05774 167.5
[M]+ 296.08252 169.4
[M]- 296.08362 169.4
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