PubChemLite - 370586-42-8 (C20H19N5O4)

Structural Information

Molecular Formula

SMILES

COCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H19N5O4/c1-28-10-8-25-17(21)14(19(26)22-12-13-5-4-9-29-13)11-15-18(25)23-16-6-2-3-7-24(16)20(15)27/h2-7,9,11,21H,8,10,12H2,1H3,(H,22,26)

InChIKey

QLONHPGZNDYKPF-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	394.15098	191.7
[M+Na]+	416.13292	201.8
[M-H]-	392.13642	198.3
[M+NH4]+	411.17752	200.8
[M+K]+	432.10686	197.0
[M+H-H2O]+	376.14096	181.0
[M+HCOO]-	438.14190	212.7
[M+CH3COO]-	452.15755	201.8
[M+Na-2H]-	414.11837	197.8
[M]+	393.14315	198.0
[M]-	393.14425	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.15098

191.7

[M+Na]+

416.13292

201.8

[M-H]-

392.13642

198.3

[M+NH4]+

411.17752

200.8

[M+K]+

432.10686

197.0

[M+H-H2O]+

376.14096

181.0

[M+HCOO]-

438.14190

212.7

[M+CH3COO]-

452.15755

201.8

[M+Na-2H]-

414.11837

197.8

[M]+

393.14315

198.0

[M]-

393.14425

198.0

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

370586-42-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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