CID 6917925

(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-carboxylate

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

0
References

4
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 214.3
[M+Na]+ 565.08092 215.1
[M-H]- 541.08442 222.5
[M+NH4]+ 560.12552 209.2
[M+K]+ 581.05486 210.6
[M+H-H2O]+ 525.08896 200.9
[M+HCOO]- 587.08990 220.7
[M+CH3COO]- 601.10555 243.2
[M+Na-2H]- 563.06637 214.1
[M]+ 542.09115 225.2
[M]- 542.09225 225.2
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.