PubChemLite - 2-imino-n,1-bis(3-methoxypropyl)-5-oxo-1,5-dihydro-2h-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide (C20H25N5O4)

Structural Information

Molecular Formula

SMILES

COCCCNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCCOC

InChI

InChI=1S/C20H25N5O4/c1-28-11-5-8-22-19(26)14-13-15-18(25(17(14)21)10-6-12-29-2)23-16-7-3-4-9-24(16)20(15)27/h3-4,7,9,13,21H,5-6,8,10-12H2,1-2H3,(H,22,26)

InChIKey

LJTCETKHJLAISR-UHFFFAOYSA-N

Compound name

6-imino-N,7-bis(3-methoxypropyl)-2-oxo-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]+	400.19792	195.1
[M+Na]+	422.17986	203.8
[M-H]-	398.18336	196.8
[M+NH4]+	417.22446	203.8
[M+K]+	438.15380	198.5
[M+H-H2O]+	382.18790	184.1
[M+HCOO]-	444.18884	214.8
[M+CH3COO]-	458.20449	230.0
[M+Na-2H]-	420.16531	201.5
[M]+	399.19009	202.4
[M]-	399.19119	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.19792

195.1

[M+Na]+

422.17986

203.8

[M-H]-

398.18336

196.8

[M+NH4]+

417.22446

203.8

[M+K]+

438.15380

198.5

[M+H-H2O]+

382.18790

184.1

[M+HCOO]-

444.18884

214.8

[M+CH3COO]-

458.20449

230.0

[M+Na-2H]-

420.16531

201.5

[M]+

399.19009

202.4

[M]-

399.19119

202.4

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

2-imino-n,1-bis(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