PubChemLite - 3-(acetoxymethyl)-7-[[3-(n-methylanilino)-3-oxo-propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C20H21N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21N3O7S/c1-11(24)30-9-12-10-31-19-16(18(27)23(19)17(12)20(28)29)21-14(25)8-15(26)22(2)13-6-4-3-5-7-13/h3-7,16,19H,8-10H2,1-2H3,(H,21,25)(H,28,29)

InChIKey

ASRHLPQIFWXWNX-UHFFFAOYSA-N

Compound name

3-(acetyloxymethyl)-7-[[3-(N-methylanilino)-3-oxopropanoyl]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]+	448.11730	203.4
[M+Na]+	470.09924	202.1
[M-H]-	446.10274	206.9
[M+NH4]+	465.14384	203.5
[M+K]+	486.07318	205.2
[M+H-H2O]+	430.10728	187.0
[M+HCOO]-	492.10822	212.2
[M+CH3COO]-	506.12387	237.3
[M+Na-2H]-	468.08469	198.9
[M]+	447.10947	215.1
[M]-	447.11057	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.11730

203.4

[M+Na]+

470.09924

202.1

[M-H]-

446.10274

206.9

[M+NH4]+

465.14384

203.5

[M+K]+

486.07318

205.2

[M+H-H2O]+

430.10728

187.0

[M+HCOO]-

492.10822

212.2

[M+CH3COO]-

506.12387

237.3

[M+Na-2H]-

468.08469

198.9

[M]+

447.10947

215.1

[M]-

447.11057

215.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-(acetoxymethyl)-7-[[3-(n-methylanilino)-3-oxo-propanoyl]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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