CID 101611725

Dtxsid70874795

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)C
InChI
InChI=1S/C16H18N2O5S/c1-16(2)11(15(22)23)18-13(21)9(14(18)24-16)17-12(20)10(19)8-6-4-3-5-7-8/h3-7,9-11,14,19H,1-2H3,(H,17,20)(H,22,23)/t9-,10?,11+,14-/m1/s1
InChIKey
MEONNHMEKMKJHX-OAYJICASSA-N
Compound name
(2S,5R,6R)-6-[(2-hydroxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-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

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.100906 180.7
[M+Na]+ 373.082848 183.4
[M-H]- 349.086354 183.3
[M+NH4]+ 368.127453 188.6
[M+K]+ 389.056788 183.8
[M+H-H2O]+ 333.090890 169.2
[M+HCOO]- 395.091831 189.5
[M+CH3COO]- 409.107481 212.0
[M+Na-2H]- 371.068296 177.3
[M]+ 350.09308142 190.1
[M]- 350.09417858 190.1
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.