PubChemLite - 3-(acetoxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C18H23N3O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC(=O)N3CCCCC3)SC1)C(=O)O

InChI

InChI=1S/C18H23N3O7S2/c1-10(22)28-7-11-8-29-16-13(15(24)21(16)14(11)17(25)26)19-12(23)9-30-18(27)20-5-3-2-4-6-20/h13,16H,2-9H2,1H3,(H,19,23)(H,25,26)

InChIKey

XFPLLGSGBYEHSP-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-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]+	458.10503	196.1
[M+Na]+	480.08697	192.4
[M-H]-	456.09047	194.8
[M+NH4]+	475.13157	194.2
[M+K]+	496.06091	193.5
[M+H-H2O]+	440.09501	180.9
[M+HCOO]-	502.09595	193.6
[M+CH3COO]-	516.11160	230.4
[M+Na-2H]-	478.07242	190.6
[M]+	457.09720	204.0
[M]-	457.09830	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.10503

196.1

[M+Na]+

480.08697

192.4

[M-H]-

456.09047

194.8

[M+NH4]+

475.13157

194.2

[M+K]+

496.06091

193.5

[M+H-H2O]+

440.09501

180.9

[M+HCOO]-

502.09595

193.6

[M+CH3COO]-

516.11160

230.4

[M+Na-2H]-

478.07242

190.6

[M]+

457.09720

204.0

[M]-

457.09830

204.0

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

3-(acetoxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe