PubChemLite - 3-(acetoxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C21H23N3O6S3)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC(=S)N(C)CC3=CC=CC=C3)SC1)C(=O)O

InChI

InChI=1S/C21H23N3O6S3/c1-12(25)30-9-14-10-32-19-16(18(27)24(19)17(14)20(28)29)22-15(26)11-33-21(31)23(2)8-13-6-4-3-5-7-13/h3-7,16,19H,8-11H2,1-2H3,(H,22,26)(H,28,29)

InChIKey

DBFUCAGTNWVKHY-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)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]+	510.08218	209.6
[M+Na]+	532.06412	205.0
[M-H]-	508.06762	209.4
[M+NH4]+	527.10872	206.8
[M+K]+	548.03806	203.8
[M+H-H2O]+	492.07216	192.8
[M+HCOO]-	554.07310	206.1
[M+CH3COO]-	568.08875	244.0
[M+Na-2H]-	530.04957	205.8
[M]+	509.07435	219.3
[M]-	509.07545	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.08218

209.6

[M+Na]+

532.06412

205.0

[M-H]-

508.06762

209.4

[M+NH4]+

527.10872

206.8

[M+K]+

548.03806

203.8

[M+H-H2O]+

492.07216

192.8

[M+HCOO]-

554.07310

206.1

[M+CH3COO]-

568.08875

244.0

[M+Na-2H]-

530.04957

205.8

[M]+

509.07435

219.3

[M]-

509.07545

219.3

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-[benzyl(methyl)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

Patent stripe