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 173.2
[M+Na]+ 337.11926 176.4
[M-H]- 313.12276 173.9
[M+NH4]+ 332.16386 183.9
[M+K]+ 353.09320 176.9
[M+H-H2O]+ 297.12730 162.8
[M+HCOO]- 359.12824 183.3
[M+CH3COO]- 373.14389 209.3
[M+Na-2H]- 335.10471 169.6
[M]+ 314.12949 185.0
[M]- 314.13059 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