CID 688325

(s)-(+)-3-(benzyloxycarbonyl)-5-oxo-4-oxazolidineacetic acid

Structural Information

Molecular Formula
C13H13NO6
SMILES
C1N([C@H](C(=O)O1)CC(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H13NO6/c15-11(16)6-10-12(17)20-8-14(10)13(18)19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
InChIKey
XGNNOKSIFRVHHA-JTQLQIEISA-N
Compound name
2-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

279.07428 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08156 159.1
[M+Na]+ 302.06350 165.3
[M-H]- 278.06700 163.8
[M+NH4]+ 297.10810 173.0
[M+K]+ 318.03744 164.9
[M+H-H2O]+ 262.07154 151.9
[M+HCOO]- 324.07248 177.8
[M+CH3COO]- 338.08813 192.8
[M+Na-2H]- 300.04895 160.2
[M]+ 279.07373 160.9
[M]- 279.07483 160.9
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