510733-27-4 (C25H27N5O3)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C2=C(C=C(C1=N)C(=O)NC(C)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C25H27N5O3/c1-3-33-15-9-14-30-22(26)19(24(31)27-17(2)18-10-5-4-6-11-18)16-20-23(30)28-21-12-7-8-13-29(21)25(20)32/h4-8,10-13,16-17,26H,3,9,14-15H2,1-2H3,(H,27,31)

InChIKey

XYUHKFWLAFOTBO-UHFFFAOYSA-N

Compound name

7-(3-ethoxypropyl)-6-imino-2-oxo-N-(1-phenylethyl)-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]+	446.218676	209.3
[M+Na]+	468.200618	216.7
[M-H]-	444.204124	213.8
[M+NH4]+	463.245223	215.3
[M+K]+	484.174558	209.8
[M+H-H2O]+	428.208660	196.8
[M+HCOO]-	490.209601	227.2
[M+CH3COO]-	504.225251	239.4
[M+Na-2H]-	466.186066	214.4
[M]+	445.21085142	213.5
[M]-	445.21194858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.218676

209.3

[M+Na]+

468.200618

216.7

[M-H]-

444.204124

213.8

[M+NH4]+

463.245223

215.3

[M+K]+

484.174558

209.8

[M+H-H2O]+

428.208660

196.8

[M+HCOO]-

490.209601

227.2

[M+CH3COO]-

504.225251

239.4

[M+Na-2H]-

466.186066

214.4

[M]+

445.21085142

213.5

[M]-

445.21194858

213.5

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

510733-27-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe