PubChemLite - 3-(acetoxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C15H19N3O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H19N3O7S2/c1-7(19)25-4-8-5-26-13-10(12(21)18(13)11(8)14(22)23)16-9(20)6-27-15(24)17(2)3/h10,13H,4-6H2,1-3H3,(H,16,20)(H,22,23)

InChIKey

QOCPCBCZAFOZIQ-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)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]+	418.07372	190.7
[M+Na]+	440.05566	188.4
[M-H]-	416.05916	190.1
[M+NH4]+	435.10026	192.2
[M+K]+	456.02960	190.9
[M+H-H2O]+	400.06370	175.4
[M+HCOO]-	462.06464	193.6
[M+CH3COO]-	476.08029	229.9
[M+Na-2H]-	438.04111	185.7
[M]+	417.06589	203.3
[M]-	417.06699	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.07372

190.7

[M+Na]+

440.05566

188.4

[M-H]-

416.05916

190.1

[M+NH4]+

435.10026

192.2

[M+K]+

456.02960

190.9

[M+H-H2O]+

400.06370

175.4

[M+HCOO]-

462.06464

193.6

[M+CH3COO]-

476.08029

229.9

[M+Na-2H]-

438.04111

185.7

[M]+

417.06589

203.3

[M]-

417.06699

203.3

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-(dimethylcarbamoylsulfanyl)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

Patent stripe