CID 5460408

Clavaminate

Structural Information

Molecular Formula
C8H10N2O4
SMILES
C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O
InChI
InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1
InChIKey
GQHALSXZONOXGJ-WHJCQOFKSA-N
Compound name
(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

198.06406 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07134 139.2
[M+Na]+ 221.05328 145.0
[M-H]- 197.05678 141.2
[M+NH4]+ 216.09788 150.9
[M+K]+ 237.02722 147.2
[M+H-H2O]+ 181.06132 128.6
[M+HCOO]- 243.06226 156.6
[M+CH3COO]- 257.07791 186.2
[M+Na-2H]- 219.03873 141.2
[M]+ 198.06351 146.4
[M]- 198.06461 146.4
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