CID 203880

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((3-fluoro-4-methoxyphenoxy)acetyl)amino)-7-oxo-, monopotassium salt, (2s-(2-alpha,5-alpha,6-beta))-

Structural Information

Molecular Formula
C17H19FN2O6S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC(=C(C=C3)OC)F)C(=O)O)C
InChI
InChI=1S/C17H19FN2O6S/c1-17(2)13(16(23)24)20-14(22)12(15(20)27-17)19-11(21)7-26-8-4-5-10(25-3)9(18)6-8/h4-6,12-13,15H,7H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,15-/m1/s1
InChIKey
ZKUHGDJZDDWRHF-VNHYZAJKSA-N
Compound name
(2S,5R,6R)-6-[[2-(3-fluoro-4-methoxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.0948 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10208 187.3
[M+Na]+ 421.08402 191.5
[M-H]- 397.08752 190.3
[M+NH4]+ 416.12862 194.4
[M+K]+ 437.05796 192.2
[M+H-H2O]+ 381.09206 174.9
[M+HCOO]- 443.09300 197.3
[M+CH3COO]- 457.10865 223.4
[M+Na-2H]- 419.06947 183.8
[M]+ 398.09425 200.5
[M]- 398.09535 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.