CID 134148

Tfmsapas

Structural Information

Molecular Formula
C9H11F3N2O7S2
SMILES
CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)NS(=O)(=O)C(F)(F)F)C(=O)O)C
InChI
InChI=1S/C9H11F3N2O7S2/c1-8(2)4(7(16)17)14-5(15)3(6(14)22(8,18)19)13-23(20,21)9(10,11)12/h3-4,6,13H,1-2H3,(H,16,17)/t3-,4+,6-/m1/s1
InChIKey
MKYKOVWZXOFQAA-ALEPSDHESA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

379.99597 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.00325 190.2
[M+Na]+ 402.98519 187.3
[M+NH4]+ 398.02979 189.3
[M+K]+ 418.95913 184.6
[M-H]- 378.98869 178.5
[M+Na-2H]- 400.97064 185.6
[M]+ 379.99542 185.6
[M]- 379.99652 185.6
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.