510762-42-2 (C22H21N5O3)

Structural Information

Molecular Formula

SMILES

COCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H21N5O3/c1-30-12-11-27-19(23)16(21(28)24-14-15-7-3-2-4-8-15)13-17-20(27)25-18-9-5-6-10-26(18)22(17)29/h2-10,13,23H,11-12,14H2,1H3,(H,24,28)

InChIKey

SDTJGFDQVMXURW-UHFFFAOYSA-N

Compound name

N-benzyl-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]+	404.171706	196.4
[M+Na]+	426.153648	205.6
[M-H]-	402.157154	201.4
[M+NH4]+	421.198253	204.3
[M+K]+	442.127588	198.6
[M+H-H2O]+	386.161690	184.2
[M+HCOO]-	448.162631	216.4
[M+CH3COO]-	462.178281	205.2
[M+Na-2H]-	424.139096	204.1
[M]+	403.16388142	200.2
[M]-	403.16497858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.171706

196.4

[M+Na]+

426.153648

205.6

[M-H]-

402.157154

201.4

[M+NH4]+

421.198253

204.3

[M+K]+

442.127588

198.6

[M+H-H2O]+

386.161690

184.2

[M+HCOO]-

448.162631

216.4

[M+CH3COO]-

462.178281

205.2

[M+Na-2H]-

424.139096

204.1

[M]+

403.16388142

200.2

[M]-

403.16497858

200.2

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

510762-42-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe