CID 38103

Cephradine

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O
InChI
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
InChIKey
RDLPVSKMFDYCOR-UEKVPHQBSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

691
References

25879
Patents

349.10962 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 181.1
[M+Na]+ 372.09884 183.4
[M+NH4]+ 367.14344 182.2
[M+K]+ 388.07278 180.6
[M-H]- 348.10234 179.4
[M+Na-2H]- 370.08429 179.7
[M]+ 349.10907 179.6
[M]- 349.11017 179.6
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