CID 146170992

Etx0282

Structural Information

Molecular Formula
C13H18FN3O5
SMILES
CC1=C[C@@H](N2C[C@@H]1N(C2=O)O[C@@H](C(=O)OC(C)C)F)C(=O)N
InChI
InChI=1S/C13H18FN3O5/c1-6(2)21-12(19)10(14)22-17-9-5-16(13(17)20)8(11(15)18)4-7(9)3/h4,6,8-10H,5H2,1-3H3,(H2,15,18)/t8-,9+,10+/m1/s1
InChIKey
OMNVFPBGXYKTDB-UTLUCORTSA-N
Compound name
propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6
Patents

315.12305 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13033 169.0
[M+Na]+ 338.11227 175.2
[M-H]- 314.11577 167.5
[M+NH4]+ 333.15687 183.7
[M+K]+ 354.08621 174.6
[M+H-H2O]+ 298.12031 161.9
[M+HCOO]- 360.12125 182.5
[M+CH3COO]- 374.13690 211.5
[M+Na-2H]- 336.09772 166.0
[M]+ 315.12250 169.9
[M]- 315.12360 169.9
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