CID 43594

Cefonicid

Structural Information

Molecular Formula
C18H18N6O8S3
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O
InChI
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1
InChIKey
DYAIAHUQIPBDIP-AXAPSJFSSA-N
Compound name
(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

218
References

15814
Patents

542.03485 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.04213 207.4
[M+Na]+ 565.02407 206.1
[M-H]- 541.02757 204.3
[M+NH4]+ 560.06867 199.2
[M+K]+ 580.99801 204.2
[M+H-H2O]+ 525.03211 193.9
[M+HCOO]- 587.03305 200.1
[M+CH3COO]- 601.04870 238.3
[M+Na-2H]- 563.00952 206.9
[M]+ 542.03430 216.3
[M]- 542.03540 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.