PubChemLite - 3-(acetoxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C15H19N3O6S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H19N3O6S3/c1-7(19)24-4-8-5-26-13-10(12(21)18(13)11(8)14(22)23)16-9(20)6-27-15(25)17(2)3/h10,13H,4-6H2,1-3H3,(H,16,20)(H,22,23)

InChIKey

LOYJFSHTRAAGHY-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)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]+	434.05088	190.9
[M+Na]+	456.03282	187.2
[M-H]-	432.03632	188.4
[M+NH4]+	451.07742	191.3
[M+K]+	472.00676	186.8
[M+H-H2O]+	416.04086	175.3
[M+HCOO]-	478.04180	187.2
[M+CH3COO]-	492.05745	231.6
[M+Na-2H]-	454.01827	186.2
[M]+	433.04305	200.8
[M]-	433.04415	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.05088

190.9

[M+Na]+

456.03282

187.2

[M-H]-

432.03632

188.4

[M+NH4]+

451.07742

191.3

[M+K]+

472.00676

186.8

[M+H-H2O]+

416.04086

175.3

[M+HCOO]-

478.04180

187.2

[M+CH3COO]-

492.05745

231.6

[M+Na-2H]-

454.01827

186.2

[M]+

433.04305

200.8

[M]-

433.04415

200.8

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

3-(acetoxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-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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