CID 71340

Biapenem

Structural Information

Molecular Formula
C15H19N4O4S
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/p+1/t7-,8-,10-,11-/m1/s1
InChIKey
MRMBZHPJVKCOMA-YJFSRANCSA-O
Compound name
(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

238
References

11201
Patents

351.1127 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11998 176.5
[M+Na]+ 374.10192 180.9
[M+NH4]+ 369.14652 178.3
[M+K]+ 390.07586 184.8
[M-H]- 350.10542 173.3
[M+Na-2H]- 372.08737 172.8
[M]+ 351.11215 175.2
[M]- 351.11325 175.2
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