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

5
Patents

200.07971 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.08699 139.9
[M+Na]+ 223.06893 145.3
[M-H]- 199.07243 141.8
[M+NH4]+ 218.11353 151.5
[M+K]+ 239.04287 148.2
[M+H-H2O]+ 183.07697 129.2
[M+HCOO]- 245.07791 157.1
[M+CH3COO]- 259.09356 187.7
[M+Na-2H]- 221.05438 141.9
[M]+ 200.07916 147.8
[M]- 200.08026 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.