PubChemLite - 3-(acetoxymethyl)-7-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C17H23N3O6S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H23N3O6S3/c1-4-19(5-2)17(27)29-8-11(22)18-12-14(23)20-13(16(24)25)10(6-26-9(3)21)7-28-15(12)20/h12,15H,4-8H2,1-3H3,(H,18,22)(H,24,25)

InChIKey

XRKNFVLOTQHLHR-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-(diethylcarbamothioylsulfanyl)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]+	462.08218	198.6
[M+Na]+	484.06412	194.0
[M-H]-	460.06762	195.8
[M+NH4]+	479.10872	197.9
[M+K]+	500.03806	193.3
[M+H-H2O]+	444.07216	182.7
[M+HCOO]-	506.07310	194.4
[M+CH3COO]-	520.08875	236.9
[M+Na-2H]-	482.04957	193.3
[M]+	461.07435	209.1
[M]-	461.07545	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.08218

198.6

[M+Na]+

484.06412

194.0

[M-H]-

460.06762

195.8

[M+NH4]+

479.10872

197.9

[M+K]+

500.03806

193.3

[M+H-H2O]+

444.07216

182.7

[M+HCOO]-

506.07310

194.4

[M+CH3COO]-

520.08875

236.9

[M+Na-2H]-

482.04957

193.3

[M]+

461.07435

209.1

[M]-

461.07545

209.1

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-(diethylcarbamothioylsulfanyl)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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