CID 3034444

57320-90-8

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)N(C(=O)C)OC3=CC=CC=C3)SC1)C(=O)O
InChI
InChI=1S/C16H16N2O5S/c1-9-8-24-15-13(14(20)17(15)12(9)16(21)22)18(10(2)19)23-11-6-4-3-5-7-11/h3-7,13,15H,8H2,1-2H3,(H,21,22)/t13-,15-/m1/s1
InChIKey
FMCDRFFHZRDWTJ-UKRRQHHQSA-N
Compound name
(6R,7R)-7-[acetyl(phenoxy)amino]-3-methyl-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

348.078 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.085276 175.4
[M+Na]+ 371.067218 178.4
[M-H]- 347.070724 180.2
[M+NH4]+ 366.111823 180.9
[M+K]+ 387.041158 180.2
[M+H-H2O]+ 331.075260 160.7
[M+HCOO]- 393.076201 186.5
[M+CH3COO]- 407.091851 217.1
[M+Na-2H]- 369.052666 173.8
[M]+ 348.07745142 186.9
[M]- 348.07854858 186.9
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.