510761-97-4 (C19H21N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C19H21N5O3/c1-2-23-16(20)13(18(25)21-11-12-6-5-9-27-12)10-14-17(23)22-15-7-3-4-8-24(15)19(14)26/h3-4,7-8,10,12,20H,2,5-6,9,11H2,1H3,(H,21,25)

InChIKey

GVNICLWLGFSBGH-UHFFFAOYSA-N

Compound name

7-ethyl-6-imino-2-oxo-N-(oxolan-2-ylmethyl)-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]+	368.171706	186.3
[M+Na]+	390.153648	195.2
[M-H]-	366.157154	192.2
[M+NH4]+	385.198253	196.5
[M+K]+	406.127588	190.2
[M+H-H2O]+	350.161690	176.0
[M+HCOO]-	412.162631	204.7
[M+CH3COO]-	426.178281	196.0
[M+Na-2H]-	388.139096	190.8
[M]+	367.16388142	188.2
[M]-	367.16497858	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.171706

186.3

[M+Na]+

390.153648

195.2

[M-H]-

366.157154

192.2

[M+NH4]+

385.198253

196.5

[M+K]+

406.127588

190.2

[M+H-H2O]+

350.161690

176.0

[M+HCOO]-

412.162631

204.7

[M+CH3COO]-

426.178281

196.0

[M+Na-2H]-

388.139096

190.8

[M]+

367.16388142

188.2

[M]-

367.16497858

188.2

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

510761-97-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe