PubChemLite - Bacmecillinam hydrochloride (C20H31N3O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2N=CN3CCCCCC3)(C)C

InChI

InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1

InChIKey

XHKFBADIZIDYBU-UCMJJCQDSA-N

Compound name

1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	442.20064	201.9
[M+Na]+	464.18258	200.0
[M-H]-	440.18608	206.5
[M+NH4]+	459.22718	206.1
[M+K]+	480.15652	205.5
[M+H-H2O]+	424.19062	189.2
[M+HCOO]-	486.19156	208.6
[M+CH3COO]-	500.20721	231.9
[M+Na-2H]-	462.16803	195.6
[M]+	441.19281	210.5
[M]-	441.19391	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20064

201.9

[M+Na]+

464.18258

200.0

[M-H]-

440.18608

206.5

[M+NH4]+

459.22718

206.1

[M+K]+

480.15652

205.5

[M+H-H2O]+

424.19062

189.2

[M+HCOO]-

486.19156

208.6

[M+CH3COO]-

500.20721

231.9

[M+Na-2H]-

462.16803

195.6

[M]+

441.19281

210.5

[M]-

441.19391

210.5

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

Bacmecillinam hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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