CID 475321

Ly116843

Structural Information

Molecular Formula
C19H20N2O7S
SMILES
CC(=O)OCC1=C(N2C([C@@](C2=O)(NC(=O)CC3=CC=CC=C3)OC)SC1)C(=O)O
InChI
InChI=1S/C19H20N2O7S/c1-11(22)28-9-13-10-29-18-19(27-2,17(26)21(18)15(13)16(24)25)20-14(23)8-12-6-4-3-5-7-12/h3-7,18H,8-10H2,1-2H3,(H,20,23)(H,24,25)/t18?,19-/m0/s1
InChIKey
BENHTVIYLNHCPO-GGYWPGCISA-N
Compound name
(7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.09912 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10640 194.4
[M+Na]+ 443.08834 195.8
[M-H]- 419.09184 197.2
[M+NH4]+ 438.13294 197.8
[M+K]+ 459.06228 197.6
[M+H-H2O]+ 403.09638 180.3
[M+HCOO]- 465.09732 203.3
[M+CH3COO]- 479.11297 226.1
[M+Na-2H]- 441.07379 193.1
[M]+ 420.09857 207.4
[M]- 420.09967 207.4
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.