CID 441125

Dihydroclavaminate

Structural Information

Molecular Formula
C8H12N2O4
SMILES
C1[C@H]2N(C1=O)[C@@H]([C@H](O2)CCN)C(=O)O
InChI
InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1
InChIKey
BONQGFBLZGPXMG-PIYBLCFFSA-N
Compound name
(2S,3R,5S)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

200.07971 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.086986 139.9
[M+Na]+ 223.068928 145.3
[M-H]- 199.072434 141.8
[M+NH4]+ 218.113533 151.5
[M+K]+ 239.042868 148.2
[M+H-H2O]+ 183.076970 129.2
[M+HCOO]- 245.077911 157.1
[M+CH3COO]- 259.093561 187.7
[M+Na-2H]- 221.054376 141.9
[M]+ 200.07916142 147.8
[M]- 200.08025858 147.8
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

No patent data available for this compound.