PubChemLite - 3-(acetoxymethyl)-7-[[2-[methyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C20H21N3O6S3)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC(=S)N(C)C3=CC=CC=C3)SC1)C(=O)O

InChI

InChI=1S/C20H21N3O6S3/c1-11(24)29-8-12-9-31-18-15(17(26)23(18)16(12)19(27)28)21-14(25)10-32-20(30)22(2)13-6-4-3-5-7-13/h3-7,15,18H,8-10H2,1-2H3,(H,21,25)(H,27,28)

InChIKey

HINLBLYPDIPKJB-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-[methyl(phenyl)carbamothioyl]sulfanylacetyl]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]+	496.06651	205.8
[M+Na]+	518.04845	201.7
[M-H]-	494.05195	205.8
[M+NH4]+	513.09305	203.5
[M+K]+	534.02239	200.6
[M+H-H2O]+	478.05649	189.2
[M+HCOO]-	540.05743	202.6
[M+CH3COO]-	554.07308	241.4
[M+Na-2H]-	516.03390	202.3
[M]+	495.05868	215.3
[M]-	495.05978	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.06651

205.8

[M+Na]+

518.04845

201.7

[M-H]-

494.05195

205.8

[M+NH4]+

513.09305

203.5

[M+K]+

534.02239

200.6

[M+H-H2O]+

478.05649

189.2

[M+HCOO]-

540.05743

202.6

[M+CH3COO]-

554.07308

241.4

[M+Na-2H]-

516.03390

202.3

[M]+

495.05868

215.3

[M]-

495.05978

215.3

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-[methyl(phenyl)carbamothioyl]sulfanylacetyl]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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