PubChemLite - Sulopenem etzadroxil (C19H27NO7S3)

Structural Information

Molecular Formula

SMILES

CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2N1C(=O)[C@@H]2[C@@H](C)O)S[C@H]3CC[S@@](=O)C3

InChI

InChI=1S/C19H27NO7S3/c1-4-11(5-2)17(23)26-9-27-18(24)14-19(28-12-6-7-30(25)8-12)29-16-13(10(3)21)15(22)20(14)16/h10-13,16,21H,4-9H2,1-3H3/t10-,12+,13+,16-,30-/m1/s1

InChIKey

NBPVNGWRLGHULH-CSOWVJSESA-N

Compound name

2-ethylbutanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

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]+	478.10225	202.5
[M+Na]+	500.08419	200.5
[M-H]-	476.08769	203.5
[M+NH4]+	495.12879	205.8
[M+K]+	516.05813	200.7
[M+H-H2O]+	460.09223	191.8
[M+HCOO]-	522.09317	198.7
[M+CH3COO]-	536.10882	231.0
[M+Na-2H]-	498.06964	193.3
[M]+	477.09442	216.2
[M]-	477.09552	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.10225

202.5

[M+Na]+

500.08419

200.5

[M-H]-

476.08769

203.5

[M+NH4]+

495.12879

205.8

[M+K]+

516.05813

200.7

[M+H-H2O]+

460.09223

191.8

[M+HCOO]-

522.09317

198.7

[M+CH3COO]-

536.10882

231.0

[M+Na-2H]-

498.06964

193.3

[M]+

477.09442

216.2

[M]-

477.09552

216.2

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

Sulopenem etzadroxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe