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]+ 315.10091 173.4
[M+Na]+ 337.08285 173.4
[M+NH4]+ 332.12745 175.8
[M+K]+ 353.05679 173.6
[M-H]- 313.08635 170.7
[M+Na-2H]- 335.06830 170.0
[M]+ 314.09308 171.3
[M]- 314.09418 171.3
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.