PubChemLite - 3-(acetoxymethyl)-8-oxo-7-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C18H23N3O6S3)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC(=S)N3CCCCC3)SC1)C(=O)O

InChI

InChI=1S/C18H23N3O6S3/c1-10(22)27-7-11-8-29-16-13(15(24)21(16)14(11)17(25)26)19-12(23)9-30-18(28)20-5-3-2-4-6-20/h13,16H,2-9H2,1H3,(H,19,23)(H,25,26)

InChIKey

PHUYUMNASPGWRM-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-8-oxo-7-[[2-(piperidine-1-carbothioylsulfanyl)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]+	474.08218	195.1
[M+Na]+	496.06412	190.5
[M-H]-	472.06762	192.1
[M+NH4]+	491.10872	192.5
[M+K]+	512.03806	188.9
[M+H-H2O]+	456.07216	180.2
[M+HCOO]-	518.07310	186.9
[M+CH3COO]-	532.08875	232.1
[M+Na-2H]-	494.04957	190.3
[M]+	473.07435	200.7
[M]-	473.07545	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.08218

195.1

[M+Na]+

496.06412

190.5

[M-H]-

472.06762

192.1

[M+NH4]+

491.10872

192.5

[M+K]+

512.03806

188.9

[M+H-H2O]+

456.07216

180.2

[M+HCOO]-

518.07310

186.9

[M+CH3COO]-

532.08875

232.1

[M+Na-2H]-

494.04957

190.3

[M]+

473.07435

200.7

[M]-

473.07545

200.7

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-(piperidine-1-carbothioylsulfanyl)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

Patent stripe