CID 9588484

107531-06-6

Structural Information

Molecular Formula
C22H21N8O5S2
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)N5C=CN=C5)C(=O)O
InChI
InChI=1S/C22H20N8O5S2/c1-35-27-15(14-10-37-22(23)25-14)18(31)26-16-19(32)30-17(21(33)34)12(9-36-20(16)30)8-28-5-2-13(3-6-28)29-7-4-24-11-29/h2-7,10-11,16,20H,8-9H2,1H3,(H3-,23,25,26,31,33,34)/p+1/b27-15+/t16-,20-/m0/s1
InChIKey
RUDJSNCMSUAKSL-NORLRKDPSA-O
Compound name
(6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-imidazol-1-ylpyridin-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

541.1076 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.11488 208.9
[M+Na]+ 564.09682 214.0
[M+NH4]+ 559.14142 208.4
[M+K]+ 580.07076 214.4
[M-H]- 540.10032 210.6
[M+Na-2H]- 562.08227 211.8
[M]+ 541.10705 209.3
[M]- 541.10815 209.3
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.