CID 21744

Cefalonium

Structural Information

Molecular Formula
C20H19N4O5S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/p+1/t15-,19-/m1/s1
InChIKey
FMZXNVLFJHCSAF-DNVCBOLYSA-O
Compound name
(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

3778
Patents

459.07968 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08696 193.1
[M+Na]+ 482.06890 197.3
[M+NH4]+ 477.11350 194.3
[M+K]+ 498.04284 195.5
[M-H]- 458.07240 193.8
[M+Na-2H]- 480.05435 194.3
[M]+ 459.07913 193.3
[M]- 459.08023 193.3
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