CID 12314049

Penicillin k

Structural Information

Molecular Formula
C16H26N2O4S
SMILES
CCCCCCCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O
InChI
InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKey
XVASOOUVMJAZNJ-MBNYWOFBSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-(octanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

1056
Patents

342.16132 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.16860 181.9
[M+Na]+ 365.15054 184.2
[M-H]- 341.15404 182.2
[M+NH4]+ 360.19514 191.5
[M+K]+ 381.12448 184.3
[M+H-H2O]+ 325.15858 171.2
[M+HCOO]- 387.15952 191.4
[M+CH3COO]- 401.17517 215.0
[M+Na-2H]- 363.13599 177.4
[M]+ 342.16077 194.3
[M]- 342.16187 194.3
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

No patent data available for this compound.