CID 3051764

Brn 5398148

Structural Information

Molecular Formula
C17H19N5O8S
SMILES
CCC1=CN=C(N1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H19N5O8S/c1-3-10-4-18-17(22(28)29)20(10)5-11(24)19-12-14(25)21-13(16(26)27)9(6-30-8(2)23)7-31-15(12)21/h4,12,15H,3,5-7H2,1-2H3,(H,19,24)(H,26,27)/t12-,15-/m1/s1
InChIKey
BAMMVMLMAPBWGW-IUODEOHRSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-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

453.09543 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.10271 199.5
[M+Na]+ 476.08465 198.8
[M-H]- 452.08815 200.7
[M+NH4]+ 471.12925 197.9
[M+K]+ 492.05859 196.6
[M+H-H2O]+ 436.09269 188.4
[M+HCOO]- 498.09363 207.6
[M+CH3COO]- 512.10928 226.7
[M+Na-2H]- 474.07010 197.4
[M]+ 453.09488 209.3
[M]- 453.09598 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.