CID 136693871

(6r)-7-[[c-(5-amino-1,2,4-thiadiazol-3-yl)-n-hydroxycarbonimidoyl]carbamoyl]-8-oxo-3-[(e)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C15H12N8O5S3
SMILES
C1C(=C(N2[C@H](S1)C(C2=O)C(=O)NC(=NO)C3=NSC(=N3)N)C(=O)O)/C=C/C4=CSN=N4
InChI
InChI=1S/C15H12N8O5S3/c16-15-18-10(21-31-15)9(20-28)17-11(24)7-12(25)23-8(14(26)27)5(3-29-13(7)23)1-2-6-4-30-22-19-6/h1-2,4,7,13,28H,3H2,(H,26,27)(H2,16,18,21)(H,17,20,24)/b2-1+/t7?,13-/m1/s1
InChIKey
HFOMCBOZKJQJHK-CLIAQYSASA-N
Compound name
(6R)-7-[[C-(5-amino-1,2,4-thiadiazol-3-yl)-N-hydroxycarbonimidoyl]carbamoyl]-8-oxo-3-[(E)-2-(thiadiazol-4-yl)ethenyl]-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

480.00928 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.01656 197.6
[M+Na]+ 502.99850 199.9
[M-H]- 479.00200 198.7
[M+NH4]+ 498.04310 195.2
[M+K]+ 518.97244 197.2
[M+H-H2O]+ 463.00654 184.1
[M+HCOO]- 525.00748 198.0
[M+CH3COO]- 539.02313 234.3
[M+Na-2H]- 500.98395 195.0
[M]+ 480.00873 205.9
[M]- 480.00983 205.9
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.