PubChemLite - 2-imino-1-(3-methoxypropyl)-5-oxo-n-(3-pyridinylmethyl)-1,5-dihydro-2h-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide (C22H22N6O3)

Structural Information

Molecular Formula

SMILES

COCCCN1C2=C(C=C(C1=N)C(=O)NCC3=CN=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H22N6O3/c1-31-11-5-10-28-19(23)16(21(29)25-14-15-6-4-8-24-13-15)12-17-20(28)26-18-7-2-3-9-27(18)22(17)30/h2-4,6-9,12-13,23H,5,10-11,14H2,1H3,(H,25,29)

InChIKey

YSOQQNPDRCVUCA-UHFFFAOYSA-N

Compound name

6-imino-7-(3-methoxypropyl)-2-oxo-N-(pyridin-3-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]+	419.18260	201.1
[M+Na]+	441.16454	210.3
[M-H]-	417.16804	204.8
[M+NH4]+	436.20914	206.9
[M+K]+	457.13848	202.8
[M+H-H2O]+	401.17258	188.3
[M+HCOO]-	463.17352	219.6
[M+CH3COO]-	477.18917	209.1
[M+Na-2H]-	439.14999	209.0
[M]+	418.17477	205.3
[M]-	418.17587	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.18260

201.1

[M+Na]+

441.16454

210.3

[M-H]-

417.16804

204.8

[M+NH4]+

436.20914

206.9

[M+K]+

457.13848

202.8

[M+H-H2O]+

401.17258

188.3

[M+HCOO]-

463.17352

219.6

[M+CH3COO]-

477.18917

209.1

[M+Na-2H]-

439.14999

209.0

[M]+

418.17477

205.3

[M]-

418.17587

205.3

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

2-imino-1-(3-methoxypropyl)-5-oxo-n-(3-pyridinylmethyl)-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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