PubChemLite - Hms2164f12 (C22H21N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(/C(=C\C2=CC=C(O2)CNC(=O)C(=O)NC3=CC=CC=C3)/N=C1C)O

InChI

InChI=1S/C22H21N3O6/c1-3-30-22(29)18-13(2)24-17(19(18)26)11-15-9-10-16(31-15)12-23-20(27)21(28)25-14-7-5-4-6-8-14/h4-11,26H,3,12H2,1-2H3,(H,23,27)(H,25,28)/b17-11+

InChIKey

XFQMYSAHDUHJKA-GZTJUZNOSA-N

Compound name

ethyl (5E)-5-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-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]+	424.15032	200.7
[M+Na]+	446.13226	205.4
[M-H]-	422.13576	209.6
[M+NH4]+	441.17686	209.8
[M+K]+	462.10620	203.3
[M+H-H2O]+	406.14030	192.1
[M+HCOO]-	468.14124	222.4
[M+CH3COO]-	482.15689	226.6
[M+Na-2H]-	444.11771	197.6
[M]+	423.14249	204.4
[M]-	423.14359	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.15032

200.7

[M+Na]+

446.13226

205.4

[M-H]-

422.13576

209.6

[M+NH4]+

441.17686

209.8

[M+K]+

462.10620

203.3

[M+H-H2O]+

406.14030

192.1

[M+HCOO]-

468.14124

222.4

[M+CH3COO]-

482.15689

226.6

[M+Na-2H]-

444.11771

197.6

[M]+

423.14249

204.4

[M]-

423.14359

204.4

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

Hms2164f12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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