CID 5282242

Ceftibuten

Structural Information

Molecular Formula
C15H14N4O6S2
SMILES
C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O
InChI
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1
InChIKey
UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Compound name
(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

299
References

23628
Patents

410.03546 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.04274 190.7
[M+Na]+ 433.02468 189.5
[M+NH4]+ 428.06928 189.0
[M+K]+ 448.99862 189.4
[M-H]- 409.02818 185.6
[M+Na-2H]- 431.01013 186.3
[M]+ 410.03491 187.8
[M]- 410.03601 187.8
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