CID 170455351

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

Structural Information

Molecular Formula
C17H17N3O7S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)COC(=O)CO
InChI
InChI=1S/C17H17N3O7S2/c21-5-12(23)27-6-9-7-29-16-13(15(24)20(16)14(9)17(25)26)19-11(22)8-28-10-1-3-18-4-2-10/h1-4,13,16,21H,5-8H2,(H,19,22)(H,25,26)/t13-,16-/m1/s1
InChIKey
OFTAQJIYQMFQOH-CZUORRHYSA-N
Compound name
(6R,7R)-3-[(2-hydroxyacetyl)oxymethyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-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

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.058056 190.6
[M+Na]+ 462.039998 189.8
[M-H]- 438.043504 189.5
[M+NH4]+ 457.084603 189.0
[M+K]+ 478.013938 189.5
[M+H-H2O]+ 422.048040 174.9
[M+HCOO]- 484.048981 192.0
[M+CH3COO]- 498.064631 225.4
[M+Na-2H]- 460.025446 188.3
[M]+ 439.05023142 201.5
[M]- 439.05132858 201.5
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.