PubChemLite - 3-(acetoxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C17H21N3O6S3)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC(=S)N3CCCC3)SC1)C(=O)O

InChI

InChI=1S/C17H21N3O6S3/c1-9(21)26-6-10-7-28-15-12(14(23)20(15)13(10)16(24)25)18-11(22)8-29-17(27)19-4-2-3-5-19/h12,15H,2-8H2,1H3,(H,18,22)(H,24,25)

InChIKey

KAHFNCUKJNNFLJ-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbothioylsulfanyl)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]+	460.06651	195.4
[M+Na]+	482.04845	192.4
[M-H]-	458.05195	193.9
[M+NH4]+	477.09305	195.5
[M+K]+	498.02239	191.3
[M+H-H2O]+	442.05649	182.1
[M+HCOO]-	504.05743	189.7
[M+CH3COO]-	518.07308	228.6
[M+Na-2H]-	480.03390	189.1
[M]+	459.05868	203.2
[M]-	459.05978	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.06651

195.4

[M+Na]+

482.04845

192.4

[M-H]-

458.05195

193.9

[M+NH4]+

477.09305

195.5

[M+K]+

498.02239

191.3

[M+H-H2O]+

442.05649

182.1

[M+HCOO]-

504.05743

189.7

[M+CH3COO]-

518.07308

228.6

[M+Na-2H]-

480.03390

189.1

[M]+

459.05868

203.2

[M]-

459.05978

203.2

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-(pyrrolidine-1-carbothioylsulfanyl)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

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