CID 170454583

(6r,7r)-3-(acetyloxymethyl)-4-hydroxy-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
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1O)C(=O)O
InChI
InChI=1S/C17H17N3O7S2/c1-8(21)27-6-10-13(16(24)25)20-14(23)12(15(20)29-17(10)26)19-11(22)7-28-9-2-4-18-5-3-9/h2-5,12,15,17,26H,6-7H2,1H3,(H,19,22)(H,24,25)/t12-,15-,17?/m1/s1
InChIKey
FWAYQEWVTCUENY-FIOAXKIRSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-4-hydroxy-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

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.058056 191.7
[M+Na]+ 462.039998 191.5
[M-H]- 438.043504 190.8
[M+NH4]+ 457.084603 190.3
[M+K]+ 478.013938 191.2
[M+H-H2O]+ 422.048040 176.2
[M+HCOO]- 484.048981 192.9
[M+CH3COO]- 498.064631 226.7
[M+Na-2H]- 460.025446 188.6
[M]+ 439.05023142 202.9
[M]- 439.05132858 202.9
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.