CID 12302722

Cephalosporanic acid

Structural Information

Molecular Formula
C10H11NO5S
SMILES
CC(=O)OCC1=C(N2[C@@H](CC2=O)SC1)C(=O)O
InChI
InChI=1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1
InChIKey
YGBFLZPYDUKSPT-MRVPVSSYSA-N
Compound name
(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21276
References

2586
Patents

257.0358 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.04308 153.8
[M+Na]+ 280.02502 157.7
[M+NH4]+ 275.06962 155.5
[M+K]+ 295.99896 155.1
[M-H]- 256.02852 149.2
[M+Na-2H]- 278.01047 151.6
[M]+ 257.03525 151.8
[M]- 257.03635 151.8
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