CID 170456025

(6r,7r)-3-(acetyloxymethyl)-7-[[2-(1-oxidopyridin-1-ium-4-yl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C17H17N3O7S2
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=[N+](C=C3)[O-])SC1)C(=O)O
InChI
InChI=1S/C17H17N3O7S2/c1-9(21)27-6-10-7-29-16-13(15(23)20(16)14(10)17(24)25)18-12(22)8-28-11-2-4-19(26)5-3-11/h2-5,13,16H,6-8H2,1H3,(H,18,22)(H,24,25)/t13-,16-/m1/s1
InChIKey
WIYZEIAFIKGWMD-CZUORRHYSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-oxidopyridin-1-ium-4-yl)sulfanylacetyl]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

439.05078 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.058056 188.5
[M+Na]+ 462.039998 187.3
[M-H]- 438.043504 187.7
[M+NH4]+ 457.084603 186.6
[M+K]+ 478.013938 182.0
[M+H-H2O]+ 422.048040 176.8
[M+HCOO]- 484.048981 190.2
[M+CH3COO]- 498.064631 217.6
[M+Na-2H]- 460.025446 188.1
[M]+ 439.05023142 196.1
[M]- 439.05132858 196.1
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.