CID 170454344

(6r,7r)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

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

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.058056 187.3
[M+Na]+ 462.039998 186.2
[M-H]- 438.043504 186.1
[M+NH4]+ 457.084603 187.3
[M+K]+ 478.013938 180.9
[M+H-H2O]+ 422.048040 176.8
[M+HCOO]- 484.048981 188.7
[M+CH3COO]- 498.064631 215.6
[M+Na-2H]- 460.025446 189.1
[M]+ 439.05023142 194.7
[M]- 439.05132858 194.7
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.