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	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Penicillin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe