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
2
Annotation Hits

0
References

458
Patents

314.13004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.137316 173.2
[M+Na]+ 337.119258 176.4
[M-H]- 313.122764 173.9
[M+NH4]+ 332.163863 183.9
[M+K]+ 353.093198 176.9
[M+H-H2O]+ 297.127300 162.8
[M+HCOO]- 359.128241 183.3
[M+CH3COO]- 373.143891 209.3
[M+Na-2H]- 335.104706 169.6
[M]+ 314.12949142 185.0
[M]- 314.13058858 185.0
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