PubChemLite - Penicillin k (C16H26N2O4S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.16860	185.8
[M+Na]+	365.15054	186.1
[M+NH4]+	360.19514	187.5
[M+K]+	381.12448	182.5
[M-H]-	341.15404	180.5
[M+Na-2H]-	363.13599	181.7
[M]+	342.16077	183.1
[M]-	342.16187	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.16860

185.8

[M+Na]+

365.15054

186.1

[M+NH4]+

360.19514

187.5

[M+K]+

381.12448

182.5

[M-H]-

341.15404

180.5

[M+Na-2H]-

363.13599

181.7

[M]+

342.16077

183.1

[M]-

342.16187

183.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Penicillin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe