N-allyl-2-imino-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2h-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide (C19H21N5O3)

Structural Information

Molecular Formula

SMILES

COCCCN1C2=C(C=C(C1=N)C(=O)NCC=C)C(=O)N3C=CC=CC3=N2

InChI

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

InChIKey

XRKCIGJCYXZVQV-UHFFFAOYSA-N

Compound name

6-imino-7-(3-methoxypropyl)-2-oxo-N-prop-2-enyl-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	187.4
[M+Na]+	390.153648	197.2
[M-H]-	366.157154	189.4
[M+NH4]+	385.198253	197.5
[M+K]+	406.127588	190.7
[M+H-H2O]+	350.161690	177.0
[M+HCOO]-	412.162631	207.5
[M+CH3COO]-	426.178281	224.2
[M+Na-2H]-	388.139096	194.1
[M]+	367.16388142	192.3
[M]-	367.16497858	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.171706

187.4

[M+Na]+

390.153648

197.2

[M-H]-

366.157154

189.4

[M+NH4]+

385.198253

197.5

[M+K]+

406.127588

190.7

[M+H-H2O]+

350.161690

177.0

[M+HCOO]-

412.162631

207.5

[M+CH3COO]-

426.178281

224.2

[M+Na-2H]-

388.139096

194.1

[M]+

367.16388142

192.3

[M]-

367.16497858

192.3

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

N-allyl-2-imino-1-(3-methoxypropyl)-5-oxo-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

Patent stripe