CID 44129647

Relebactam

Structural Information

Molecular Formula
C12H20N4O6S
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3
InChI
InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
InChIKey
SMOBCLHAZXOKDQ-ZJUUUORDSA-N
Compound name
[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

225
References

820
Patents

348.11035 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11763 174.4
[M+Na]+ 371.09957 177.4
[M-H]- 347.10307 172.3
[M+NH4]+ 366.14417 184.9
[M+K]+ 387.07351 174.8
[M+H-H2O]+ 331.10761 168.3
[M+HCOO]- 393.10855 178.1
[M+CH3COO]- 407.12420 204.3
[M+Na-2H]- 369.08502 175.3
[M]+ 348.10980 170.4
[M]- 348.11090 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe