CID 6917925

102253-70-3

Structural Information

Molecular Formula
C22H20N7O6S2
SMILES
CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(C=C4)C5=CN=CO5)C(=O)O
InChI
InChI=1S/C22H19N7O6S2/c1-34-27-15(13-9-37-22(23)25-13)18(30)26-16-19(31)29-17(21(32)33)12(8-36-20(16)29)7-28-4-2-11(3-5-28)14-6-24-10-35-14/h2-6,9-10,16,20H,7-8H2,1H3,(H3-,23,25,26,30,32,33)/p+1/b27-15+/t16-,20-/m1/s1
InChIKey
IWIVCNVLSKNJJS-IFVXKBPSSA-O
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

2
Patents

542.0917 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.09898 210.8
[M+Na]+ 565.08092 215.9
[M+NH4]+ 560.12552 210.4
[M+K]+ 581.05486 216.7
[M-H]- 541.08442 214.0
[M+Na-2H]- 563.06637 213.0
[M]+ 542.09115 211.7
[M]- 542.09225 211.7
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.