CID 135339165

Avibactam tomilopil

Structural Information

Molecular Formula
C14H23N3O8S
SMILES
CCOC(=O)C(C)(C)COS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)N
InChI
InChI=1S/C14H23N3O8S/c1-4-23-12(19)14(2,3)8-24-26(21,22)25-17-9-5-6-10(11(15)18)16(7-9)13(17)20/h9-10H,4-8H2,1-3H3,(H2,15,18)/t9-,10+/m1/s1
InChIKey
JHSLCXRZVJOZQZ-ZJUUUORDSA-N
Compound name
ethyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

35
Patents

393.12057 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12785 185.6
[M+Na]+ 416.10979 189.6
[M-H]- 392.11329 184.3
[M+NH4]+ 411.15439 197.0
[M+K]+ 432.08373 189.8
[M+H-H2O]+ 376.11783 180.8
[M+HCOO]- 438.11877 193.0
[M+CH3COO]- 452.13442 218.8
[M+Na-2H]- 414.09524 187.3
[M]+ 393.12002 191.8
[M]- 393.12112 191.8
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