PubChemLite - Floridin (C19H18N3O4S2)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=CC=C4

InChI

InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1

InChIKey

CZTQZXZIADLWOZ-CRAIPNDOSA-O

Compound name

(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-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]+	417.08116	179.5
[M+Na]+	439.06310	186.0
[M+NH4]+	434.10770	182.5
[M+K]+	455.03704	182.5
[M-H]-	415.06660	181.1
[M+Na-2H]-	437.04855	182.5
[M]+	416.07333	180.5
[M]-	416.07443	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.08116

179.5

[M+Na]+

439.06310

186.0

[M+NH4]+

434.10770

182.5

[M+K]+

455.03704

182.5

[M-H]-

415.06660

181.1

[M+Na-2H]-

437.04855

182.5

[M]+

416.07333

180.5

[M]-

416.07443

180.5

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

Floridin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe