PubChemLite - 3-(acetoxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C17H21N3O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H21N3O7S2/c1-9(21)27-6-10-7-28-15-12(14(23)20(15)13(10)16(24)25)18-11(22)8-29-17(26)19-4-2-3-5-19/h12,15H,2-8H2,1H3,(H,18,22)(H,24,25)

InChIKey

ZRENWSLKHRTETI-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-8-oxo-7-[[2-(pyrrolidine-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]+	444.08938	195.2
[M+Na]+	466.07132	192.9
[M-H]-	442.07482	195.3
[M+NH4]+	461.11592	196.0
[M+K]+	482.04526	194.2
[M+H-H2O]+	426.07936	181.6
[M+HCOO]-	488.08030	195.3
[M+CH3COO]-	502.09595	226.8
[M+Na-2H]-	464.05677	188.4
[M]+	443.08155	205.1
[M]-	443.08265	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.08938

195.2

[M+Na]+

466.07132

192.9

[M-H]-

442.07482

195.3

[M+NH4]+

461.11592

196.0

[M+K]+

482.04526

194.2

[M+H-H2O]+

426.07936

181.6

[M+HCOO]-

488.08030

195.3

[M+CH3COO]-

502.09595

226.8

[M+Na-2H]-

464.05677

188.4

[M]+

443.08155

205.1

[M]-

443.08265

205.1

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-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

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