PubChemLite - 2-imino-5-oxo-1-(2-phenylethyl)-n-(3-pyridinylmethyl)-1,5-dihydro-2h-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide (C26H22N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN2C3=C(C=C(C2=N)C(=O)NCC4=CN=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C26H22N6O2/c27-23-20(25(33)29-17-19-9-6-12-28-16-19)15-21-24(30-22-10-4-5-13-31(22)26(21)34)32(23)14-11-18-7-2-1-3-8-18/h1-10,12-13,15-16,27H,11,14,17H2,(H,29,33)

InChIKey

ORNQUQKNJCSKSQ-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-7-(2-phenylethyl)-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]+	451.18770	210.0
[M+Na]+	473.16964	218.6
[M-H]-	449.17314	216.3
[M+NH4]+	468.21424	213.7
[M+K]+	489.14358	209.0
[M+H-H2O]+	433.17768	195.6
[M+HCOO]-	495.17862	227.8
[M+CH3COO]-	509.19427	217.0
[M+Na-2H]-	471.15509	218.1
[M]+	450.17987	211.2
[M]-	450.18097	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.18770

210.0

[M+Na]+

473.16964

218.6

[M-H]-

449.17314

216.3

[M+NH4]+

468.21424

213.7

[M+K]+

489.14358

209.0

[M+H-H2O]+

433.17768

195.6

[M+HCOO]-

495.17862

227.8

[M+CH3COO]-

509.19427

217.0

[M+Na-2H]-

471.15509

218.1

[M]+

450.17987

211.2

[M]-

450.18097

211.2

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

2-imino-5-oxo-1-(2-phenylethyl)-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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