CID 209820

Tert-butylpenicillin sodium salt

Structural Information

Molecular Formula
C13H20N2O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C)(C)C)C(=O)O)C
InChI
InChI=1S/C13H20N2O4S/c1-12(2,3)11(19)14-6-8(16)15-7(10(17)18)13(4,5)20-9(6)15/h6-7,9H,1-5H3,(H,14,19)(H,17,18)/t6-,7+,9-/m1/s1
InChIKey
PORWSLUULGTXGS-BKPPORCPSA-N
Compound name
(2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

300.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12166 170.3
[M+Na]+ 323.10360 174.2
[M-H]- 299.10710 171.4
[M+NH4]+ 318.14820 181.7
[M+K]+ 339.07754 175.5
[M+H-H2O]+ 283.11164 161.0
[M+HCOO]- 345.11258 179.2
[M+CH3COO]- 359.12823 206.2
[M+Na-2H]- 321.08905 168.4
[M]+ 300.11383 181.2
[M]- 300.11493 181.2
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

patents stripe