CID 170456261

(2s,5r,6r)-3-(hydroxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CO
InChI
InChI=1S/C16H18N2O5S/c1-16(8-19)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-9-5-3-2-4-6-9/h2-6,11-12,14,19H,7-8H2,1H3,(H,17,20)(H,22,23)/t11-,12+,14-,16?/m1/s1
InChIKey
YRZUGEKGCPRJRI-VNXSXIJSSA-N
Compound name
(2S,5R,6R)-3-(hydroxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.09363 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.100906 179.1
[M+Na]+ 373.082848 182.2
[M-H]- 349.086354 181.7
[M+NH4]+ 368.127453 187.2
[M+K]+ 389.056788 182.0
[M+H-H2O]+ 333.090890 167.4
[M+HCOO]- 395.091831 189.0
[M+CH3COO]- 409.107481 211.1
[M+Na-2H]- 371.068296 176.9
[M]+ 350.09308142 189.1
[M]- 350.09417858 189.1
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.