PubChemLite - Tebipenem (C16H21N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1

InChIKey

GXXLUDOKHXEFBQ-YJFSRANCSA-N

Compound name

(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-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]+	384.10463	172.9
[M+Na]+	406.08657	172.8
[M-H]-	382.09007	175.1
[M+NH4]+	401.13117	171.3
[M+K]+	422.06051	175.5
[M+H-H2O]+	366.09461	156.4
[M+HCOO]-	428.09555	173.0
[M+CH3COO]-	442.11120	221.5
[M+Na-2H]-	404.07202	163.6
[M]+	383.09680	189.9
[M]-	383.09790	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.10463

172.9

[M+Na]+

406.08657

172.8

[M-H]-

382.09007

175.1

[M+NH4]+

401.13117

171.3

[M+K]+

422.06051

175.5

[M+H-H2O]+

366.09461

156.4

[M+HCOO]-

428.09555

173.0

[M+CH3COO]-

442.11120

221.5

[M+Na-2H]-

404.07202

163.6

[M]+

383.09680

189.9

[M]-

383.09790

189.9

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

Tebipenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe