CID 107556

Penicillin df

Structural Information

Molecular Formula
C14H22N2O4S
SMILES
CCCCCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O
InChI
InChI=1S/C14H22N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)/t9-,10+,12-/m1/s1
InChIKey
ACAZKHULUUVWCY-JFGNBEQYSA-N
Compound name
(2S,5R,6R)-6-(hexanoylamino)-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

363
Patents

314.13004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13732 177.5
[M+Na]+ 337.11926 178.2
[M+NH4]+ 332.16386 179.5
[M+K]+ 353.09320 175.0
[M-H]- 313.12276 172.3
[M+Na-2H]- 335.10471 173.8
[M]+ 314.12949 174.9
[M]- 314.13059 174.9
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