CID 5280980

Clavulanic acid

Structural Information

Molecular Formula
C8H9NO5
SMILES
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O
InChI
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKey
HZZVJAQRINQKSD-PBFISZAISA-N
Compound name
(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2734
References

53848
Patents

199.04807 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.05535 135.9
[M+Na]+ 222.03729 142.1
[M-H]- 198.04079 137.1
[M+NH4]+ 217.08189 147.4
[M+K]+ 238.01123 144.3
[M+H-H2O]+ 182.04533 126.2
[M+HCOO]- 244.04627 151.7
[M+CH3COO]- 258.06192 181.7
[M+Na-2H]- 220.02274 138.4
[M]+ 199.04752 144.5
[M]- 199.04862 144.5
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