CID 194953

Proclavaminic acid

Structural Information

Molecular Formula
C8H14N2O4
SMILES
C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O
InChI
InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1
InChIKey
NMCINKPVAOXDJH-VDTYLAMSSA-N
Compound name
(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

63
Patents

202.09535 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.102626 149.8
[M+Na]+ 225.084568 152.4
[M-H]- 201.088074 148.2
[M+NH4]+ 220.129173 158.4
[M+K]+ 241.058508 155.0
[M+H-H2O]+ 185.092610 137.4
[M+HCOO]- 247.093551 165.2
[M+CH3COO]- 261.109201 186.7
[M+Na-2H]- 223.070016 148.5
[M]+ 202.09480142 154.9
[M]- 202.09589858 154.9
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