PubChemLite - 2-imino-n-(3-methoxypropyl)-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2h-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide (C25H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCCCOC

InChI

InChI=1S/C25H27N5O3/c1-17-8-6-13-30-22(17)28-23-20(25(30)32)16-19(24(31)27-12-7-15-33-2)21(26)29(23)14-11-18-9-4-3-5-10-18/h3-6,8-10,13,16,26H,7,11-12,14-15H2,1-2H3,(H,27,31)

InChIKey

DJVGDXAVAIHRHO-UHFFFAOYSA-N

Compound name

6-imino-N-(3-methoxypropyl)-11-methyl-2-oxo-7-(2-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	210.9
[M+Na]+	468.20062	219.6
[M-H]-	444.20412	215.7
[M+NH4]+	463.24522	217.3
[M+K]+	484.17456	212.1
[M+H-H2O]+	428.20866	198.3
[M+HCOO]-	490.20960	229.7
[M+CH3COO]-	504.22525	239.9
[M+Na-2H]-	466.18607	216.2
[M]+	445.21085	216.0
[M]-	445.21195	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.21868

210.9

[M+Na]+

468.20062

219.6

[M-H]-

444.20412

215.7

[M+NH4]+

463.24522

217.3

[M+K]+

484.17456

212.1

[M+H-H2O]+

428.20866

198.3

[M+HCOO]-

490.20960

229.7

[M+CH3COO]-

504.22525

239.9

[M+Na-2H]-

466.18607

216.2

[M]+

445.21085

216.0

[M]-

445.21195

216.0

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

2-imino-n-(3-methoxypropyl)-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2h-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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