CID 3034045

Cefquinome

Structural Information

Molecular Formula
C23H25N6O5S2
SMILES
CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)O
InChI
InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/p+1/t17-,21-/m1/s1
InChIKey
YWKJNRNSJKEFMK-DYESRHJHSA-O
Compound name
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

163
References

5643
Patents

529.1328 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.14008 207.0
[M+Na]+ 552.12202 210.3
[M+NH4]+ 547.16662 207.9
[M+K]+ 568.09596 208.4
[M-H]- 528.12552 208.4
[M+Na-2H]- 550.10747 207.6
[M]+ 529.13225 207.1
[M]- 529.13335 207.1
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