PubChemLite - Tebipenem pivoxil (C22H31N3O6S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O

InChI

InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1

InChIKey

SNUDIPVBUUXCDG-QHSBEEBCSA-N

Compound name

2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-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]+	498.17272	204.7
[M+Na]+	520.15466	201.0
[M-H]-	496.15816	207.0
[M+NH4]+	515.19926	199.0
[M+K]+	536.12860	205.5
[M+H-H2O]+	480.16270	187.8
[M+HCOO]-	542.16364	202.2
[M+CH3COO]-	556.17929	240.7
[M+Na-2H]-	518.14011	194.4
[M]+	497.16489	225.1
[M]-	497.16599	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.17272

204.7

[M+Na]+

520.15466

201.0

[M-H]-

496.15816

207.0

[M+NH4]+

515.19926

199.0

[M+K]+

536.12860

205.5

[M+H-H2O]+

480.16270

187.8

[M+HCOO]-

542.16364

202.2

[M+CH3COO]-

556.17929

240.7

[M+Na-2H]-

518.14011

194.4

[M]+

497.16489

225.1

[M]-

497.16599

225.1

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

Tebipenem pivoxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe