CID 441328

7-aminocephalosporanic acid

Structural Information

Molecular Formula
C10H12N2O5S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
InChI
InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
InChIKey
HSHGZXNAXBPPDL-HZGVNTEJSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

150
References

7543
Patents

272.0467 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05398 156.2
[M+Na]+ 295.03592 160.2
[M-H]- 271.03942 156.6
[M+NH4]+ 290.08052 164.3
[M+K]+ 311.00986 161.7
[M+H-H2O]+ 255.04396 143.5
[M+HCOO]- 317.04490 166.5
[M+CH3COO]- 331.06055 200.1
[M+Na-2H]- 293.02137 154.3
[M]+ 272.04615 165.8
[M]- 272.04725 165.8
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