PubChemLite - 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[(diethylamino)carbonyl]thio]acetyl]amino]-8-oxo- (C17H23N3O7S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)SCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O

InChI

InChI=1S/C17H23N3O7S2/c1-4-19(5-2)17(26)29-8-11(22)18-12-14(23)20-13(16(24)25)10(6-27-9(3)21)7-28-15(12)20/h12,15H,4-8H2,1-3H3,(H,18,22)(H,24,25)

InChIKey

USSNFHJMRCCZGQ-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-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]+	446.10503	199.1
[M+Na]+	468.08697	195.9
[M-H]-	444.09047	198.0
[M+NH4]+	463.13157	199.4
[M+K]+	484.06091	198.0
[M+H-H2O]+	428.09501	183.4
[M+HCOO]-	490.09595	201.3
[M+CH3COO]-	504.11160	235.4
[M+Na-2H]-	466.07242	193.2
[M]+	445.09720	212.2
[M]-	445.09830	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.10503

199.1

[M+Na]+

468.08697

195.9

[M-H]-

444.09047

198.0

[M+NH4]+

463.13157

199.4

[M+K]+

484.06091

198.0

[M+H-H2O]+

428.09501

183.4

[M+HCOO]-

490.09595

201.3

[M+CH3COO]-

504.11160

235.4

[M+Na-2H]-

466.07242

193.2

[M]+

445.09720

212.2

[M]-

445.09830

212.2

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

5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[(diethylamino)carbonyl]thio]acetyl]amino]-8-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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