CID 5284529

Cefroxadine

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O
InChI
InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
InChIKey
RDMOROXKXONCAL-UEKVPHQBSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

83
References

7444
Patents

365.10455 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11183 184.2
[M+Na]+ 388.09377 186.0
[M+NH4]+ 383.13837 184.7
[M+K]+ 404.06771 183.7
[M-H]- 364.09727 182.0
[M+Na-2H]- 386.07922 182.4
[M]+ 365.10400 182.4
[M]- 365.10510 182.4
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