PubChemLite - 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]+	446.21868	209.3
[M+Na]+	468.20062	216.7
[M-H]-	444.20412	213.8
[M+NH4]+	463.24522	215.3
[M+K]+	484.17456	209.8
[M+H-H2O]+	428.20866	196.8
[M+HCOO]-	490.20960	227.2
[M+CH3COO]-	504.22525	239.4
[M+Na-2H]-	466.18607	214.4
[M]+	445.21085	213.5
[M]-	445.21195	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.21868

209.3

[M+Na]+

468.20062

216.7

[M-H]-

444.20412

213.8

[M+NH4]+

463.24522

215.3

[M+K]+

484.17456

209.8

[M+H-H2O]+

428.20866

196.8

[M+HCOO]-

490.20960

227.2

[M+CH3COO]-

504.22525

239.4

[M+Na-2H]-

466.18607

214.4

[M]+

445.21085

213.5

[M]-

445.21195

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

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