PubChemLite - Mfapp (C18H23NO6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)/C(=C\C=C\C=O)/C2=O)C(=O)OCOC(=O)C(C)(C)C)C

InChI

InChI=1S/C18H23NO6S/c1-17(2,3)16(23)25-10-24-15(22)12-18(4,5)26-14-11(8-6-7-9-20)13(21)19(12)14/h6-9,12,14H,10H2,1-5H3/b7-6+,11-8-/t12-,14+/m0/s1

InChIKey

GCENSIWSRGSXJV-NNIBJMICSA-N

Compound name

2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-[(E)-4-oxobut-2-enylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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]+	382.13188	194.9
[M+Na]+	404.11382	195.5
[M+NH4]+	399.15842	195.0
[M+K]+	420.08776	192.7
[M-H]-	380.11732	187.6
[M+Na-2H]-	402.09927	190.1
[M]+	381.12405	191.7
[M]-	381.12515	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.13188

194.9

[M+Na]+

404.11382

195.5

[M+NH4]+

399.15842

195.0

[M+K]+

420.08776

192.7

[M-H]-

380.11732

187.6

[M+Na-2H]-

402.09927

190.1

[M]+

381.12405

191.7

[M]-

381.12515

191.7

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

Mfapp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe