CID 9578062

Ro-25-6833

Structural Information

Molecular Formula
C19H17F3N6O6S2
SMILES
C\1CN(C(=O)/C1=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O)/C4=CSC(=N4)N)SC2)C(=O)O)CC(F)(F)F
InChI
InChI=1S/C19H17F3N6O6S2/c20-19(21,22)6-27-2-1-7(14(27)30)3-8-4-35-16-11(15(31)28(16)12(8)17(32)33)25-13(29)10(26-34)9-5-36-18(23)24-9/h3,5,11,16,34H,1-2,4,6H2,(H2,23,24)(H,25,29)(H,32,33)/b7-3+,26-10-/t11-,16-/m1/s1
InChIKey
NOAJGZYUGGBORE-SUVYSZLLSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

546.0603 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.06758 219.0
[M+Na]+ 569.04952 217.9
[M-H]- 545.05302 218.0
[M+NH4]+ 564.09412 215.7
[M+K]+ 585.02346 217.0
[M+H-H2O]+ 529.05756 203.4
[M+HCOO]- 591.05850 217.1
[M+CH3COO]- 605.07415 249.2
[M+Na-2H]- 567.03497 211.5
[M]+ 546.05975 222.8
[M]- 546.06085 222.8
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