PubChemLite - 2-imino-5-oxo-n-(1-phenylethyl)-1-(2-phenylethyl)-1,5-dihydro-2h-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide (C28H25N5O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCC5=CC=CC=C5

InChI

InChI=1S/C28H25N5O2/c1-19(21-12-6-3-7-13-21)30-27(34)22-18-23-26(31-24-14-8-9-16-32(24)28(23)35)33(25(22)29)17-15-20-10-4-2-5-11-20/h2-14,16,18-19,29H,15,17H2,1H3,(H,30,34)

InChIKey

FTCZOBKWKSITQL-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-N-(1-phenylethyl)-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]+	464.20812	213.8
[M+Na]+	486.19006	221.1
[M-H]-	462.19356	221.1
[M+NH4]+	481.23466	218.3
[M+K]+	502.16400	212.4
[M+H-H2O]+	446.19810	199.9
[M+HCOO]-	508.19904	231.3
[M+CH3COO]-	522.21469	220.6
[M+Na-2H]-	484.17551	219.7
[M]+	463.20029	214.7
[M]-	463.20139	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20812

213.8

[M+Na]+

486.19006

221.1

[M-H]-

462.19356

221.1

[M+NH4]+

481.23466

218.3

[M+K]+

502.16400

212.4

[M+H-H2O]+

446.19810

199.9

[M+HCOO]-

508.19904

231.3

[M+CH3COO]-

522.21469

220.6

[M+Na-2H]-

484.17551

219.7

[M]+

463.20029

214.7

[M]-

463.20139

214.7

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-n-(1-phenylethyl)-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

Patent stripe