510761-94-1 (C22H21N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CC=C3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C22H21N5O2/c1-3-26-18(23)16(21(28)24-13-15-9-5-4-6-10-15)12-17-20(26)25-19-14(2)8-7-11-27(19)22(17)29/h4-12,23H,3,13H2,1-2H3,(H,24,28)

InChIKey

BPJMATYGOJCIAC-UHFFFAOYSA-N

Compound name

N-benzyl-7-ethyl-6-imino-11-methyl-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]+	388.176806	195.4
[M+Na]+	410.158748	205.9
[M-H]-	386.162254	200.9
[M+NH4]+	405.203353	204.4
[M+K]+	426.132688	198.1
[M+H-H2O]+	370.166790	183.7
[M+HCOO]-	432.167731	215.2
[M+CH3COO]-	446.183381	204.7
[M+Na-2H]-	408.144196	202.1
[M]+	387.16898142	198.4
[M]-	387.17007858	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.176806

195.4

[M+Na]+

410.158748

205.9

[M-H]-

386.162254

200.9

[M+NH4]+

405.203353

204.4

[M+K]+

426.132688

198.1

[M+H-H2O]+

370.166790

183.7

[M+HCOO]-

432.167731

215.2

[M+CH3COO]-

446.183381

204.7

[M+Na-2H]-

408.144196

202.1

[M]+

387.16898142

198.4

[M]-

387.17007858

198.4

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

510761-94-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe