CID 44153299

102189-79-7

Structural Information

Molecular Formula
C21H19N8O6S2
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=NN=CO5)C(=O)O
InChI
InChI=1S/C21H18N8O6S2/c1-34-27-13(12-8-37-21(22)24-12)16(30)25-14-18(31)29-15(20(32)33)11(7-36-19(14)29)6-28-4-2-10(3-5-28)17-26-23-9-35-17/h2-5,8-9,14,19H,6-7H2,1H3,(H3-,22,24,25,30,32,33)/p+1/b27-13+/t14-,19-/m0/s1
InChIKey
PVMMPWSRGZMUBN-YAJJYHDYSA-O
Compound name
(6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3,4-oxadiazol-2-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
1
Annotation Hits

0
References

0
Patents

543.0869 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.09418 209.2
[M+Na]+ 566.07612 214.5
[M+NH4]+ 561.12072 208.3
[M+K]+ 582.05006 215.9
[M-H]- 542.07962 211.9
[M+Na-2H]- 564.06157 211.3
[M]+ 543.08635 210.0
[M]- 543.08745 210.0
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.