CID 170454953

55675-51-9

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(=O)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C16H16N2O5S/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/h3-7,9,11,14H,1-2H3,(H,17,20)(H,22,23)/t9-,11+,14-/m1/s1
InChIKey
JYOOBWITSFCJIU-OLUVUFQESA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-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

348.078 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.085276 179.1
[M+Na]+ 371.067218 182.5
[M-H]- 347.070724 183.1
[M+NH4]+ 366.111823 187.7
[M+K]+ 387.041158 183.1
[M+H-H2O]+ 331.075260 167.4
[M+HCOO]- 393.076201 189.5
[M+CH3COO]- 407.091851 213.4
[M+Na-2H]- 369.052666 176.1
[M]+ 348.07745142 189.5
[M]- 348.07854858 189.5
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.