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 166.7
[M+Na]+ 337.08285 169.6
[M-H]- 313.08635 171.6
[M+NH4]+ 332.12745 177.6
[M+K]+ 353.05679 172.1
[M+H-H2O]+ 297.09089 157.6
[M+HCOO]- 359.09183 176.4
[M+CH3COO]- 373.10748 205.8
[M+Na-2H]- 335.06830 163.5
[M]+ 314.09308 176.2
[M]- 314.09418 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.