CID 206270

Brn 0963890

Structural Information

Molecular Formula
C13H18N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3CCCO3)C(=O)O)C
InChI
InChI=1S/C13H18N2O5S/c1-13(2)8(12(18)19)15-10(17)7(11(15)21-13)14-9(16)6-4-3-5-20-6/h6-8,11H,3-5H2,1-2H3,(H,14,16)(H,18,19)/t6?,7-,8+,11-/m1/s1
InChIKey
WNIYWLYCTIWZMO-IOCSBZMTSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(oxolane-2-carbonylamino)-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

314.09363 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.100906 166.7
[M+Na]+ 337.082848 169.6
[M-H]- 313.086354 171.6
[M+NH4]+ 332.127453 177.6
[M+K]+ 353.056788 172.1
[M+H-H2O]+ 297.090890 157.6
[M+HCOO]- 359.091831 176.4
[M+CH3COO]- 373.107481 205.8
[M+Na-2H]- 335.068296 163.5
[M]+ 314.09308142 176.2
[M]- 314.09417858 176.2
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.