PubChemLite - Chembl195166 (C22H22N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)CNC(=O)C(=O)NCC2=CC=CO2)CNC(=O)C(=O)NCC3=CC=CO3

InChI

InChI=1S/C22H22N4O6/c27-19(21(29)25-13-17-6-2-8-31-17)23-11-15-4-1-5-16(10-15)12-24-20(28)22(30)26-14-18-7-3-9-32-18/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)

InChIKey

CASUHSYWKAPYDI-UHFFFAOYSA-N

Compound name

N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide

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]+	439.16121	205.9
[M+Na]+	461.14315	207.3
[M-H]-	437.14665	217.2
[M+NH4]+	456.18775	213.6
[M+K]+	477.11709	207.6
[M+H-H2O]+	421.15119	196.4
[M+HCOO]-	483.15213	231.7
[M+CH3COO]-	497.16778	233.3
[M+Na-2H]-	459.12860	206.8
[M]+	438.15338	209.5
[M]-	438.15448	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16121

205.9

[M+Na]+

461.14315

207.3

[M-H]-

437.14665

217.2

[M+NH4]+

456.18775

213.6

[M+K]+

477.11709

207.6

[M+H-H2O]+

421.15119

196.4

[M+HCOO]-

483.15213

231.7

[M+CH3COO]-

497.16778

233.3

[M+Na-2H]-

459.12860

206.8

[M]+

438.15338

209.5

[M]-

438.15448

209.5

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

Chembl195166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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