PubChemLite - 3-(acetoxymethyl)-7-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C17H21N3O7S3)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC(=S)N3CCOCC3)SC1)C(=O)O

InChI

InChI=1S/C17H21N3O7S3/c1-9(21)27-6-10-7-29-15-12(14(23)20(15)13(10)16(24)25)18-11(22)8-30-17(28)19-2-4-26-5-3-19/h12,15H,2-8H2,1H3,(H,18,22)(H,24,25)

InChIKey

DOKZKALNIZXIKU-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-(morpholine-4-carbothioylsulfanyl)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]+	476.06145	193.1
[M+Na]+	498.04339	188.7
[M-H]-	474.04689	191.1
[M+NH4]+	493.08799	189.2
[M+K]+	514.01733	188.8
[M+H-H2O]+	458.05143	178.2
[M+HCOO]-	520.05237	185.1
[M+CH3COO]-	534.06802	232.0
[M+Na-2H]-	496.02884	189.6
[M]+	475.05362	200.0
[M]-	475.05472	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.06145

193.1

[M+Na]+

498.04339

188.7

[M-H]-

474.04689

191.1

[M+NH4]+

493.08799

189.2

[M+K]+

514.01733

188.8

[M+H-H2O]+

458.05143

178.2

[M+HCOO]-

520.05237

185.1

[M+CH3COO]-

534.06802

232.0

[M+Na-2H]-

496.02884

189.6

[M]+

475.05362

200.0

[M]-

475.05472

200.0

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-(morpholine-4-carbothioylsulfanyl)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