PubChemLite - 3-(acetoxymethyl)-7-[[2-(morpholine-4-carbonylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C17H21N3O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H21N3O8S2/c1-9(21)28-6-10-7-29-15-12(14(23)20(15)13(10)16(24)25)18-11(22)8-30-17(26)19-2-4-27-5-3-19/h12,15H,2-8H2,1H3,(H,18,22)(H,24,25)

InChIKey

DPZJCBJYKRKBLA-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[2-(morpholine-4-carbonylsulfanyl)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]+	460.08428	193.6
[M+Na]+	482.06622	190.1
[M-H]-	458.06972	193.2
[M+NH4]+	477.11082	190.3
[M+K]+	498.04016	192.9
[M+H-H2O]+	442.07426	178.3
[M+HCOO]-	504.07520	191.2
[M+CH3COO]-	518.09085	230.4
[M+Na-2H]-	480.05167	189.5
[M]+	459.07645	202.8
[M]-	459.07755	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.08428

193.6

[M+Na]+

482.06622

190.1

[M-H]-

458.06972

193.2

[M+NH4]+

477.11082

190.3

[M+K]+

498.04016

192.9

[M+H-H2O]+

442.07426

178.3

[M+HCOO]-

504.07520

191.2

[M+CH3COO]-

518.09085

230.4

[M+Na-2H]-

480.05167

189.5

[M]+

459.07645

202.8

[M]-

459.07755

202.8

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-carbonylsulfanyl)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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