CID 54487919

(2s,5r,6r)-3,3-dimethyl-1-oxido-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC1([C@@H]([N+]2([C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)[O-])C(=O)O)C
InChI
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18(23)13(20)11(14(18)24-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-,18?/m1/s1
InChIKey
XTRAGLHCQHTGFT-HFPBSMIFSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-1-oxido-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azoniabicyclo[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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.100906 175.2
[M+Na]+ 373.082848 178.4
[M-H]- 349.086354 177.9
[M+NH4]+ 368.127453 185.0
[M+K]+ 389.056788 173.2
[M+H-H2O]+ 333.090890 169.1
[M+HCOO]- 395.091831 185.3
[M+CH3COO]- 409.107481 201.9
[M+Na-2H]- 371.068296 177.0
[M]+ 350.09308142 182.3
[M]- 350.09417858 182.3
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.