PubChemLite - 2-imino-10-methyl-5-oxo-n,1-bis(2-phenylethyl)-1,5-dihydro-2h-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide (C29H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCCC5=CC=CC=C5

InChI

InChI=1S/C29H27N5O2/c1-20-9-8-17-34-26(20)32-27-24(29(34)36)19-23(28(35)31-16-14-21-10-4-2-5-11-21)25(30)33(27)18-15-22-12-6-3-7-13-22/h2-13,17,19,30H,14-16,18H2,1H3,(H,31,35)

InChIKey

RGISMPXRXHCVTE-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N,7-bis(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]+	478.22374	220.1
[M+Na]+	500.20568	228.2
[M-H]-	476.20918	227.5
[M+NH4]+	495.25028	224.3
[M+K]+	516.17962	218.7
[M+H-H2O]+	460.21372	205.8
[M+HCOO]-	522.21466	238.1
[M+CH3COO]-	536.23031	226.8
[M+Na-2H]-	498.19113	225.6
[M]+	477.21591	222.1
[M]-	477.21701	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.22374

220.1

[M+Na]+

500.20568

228.2

[M-H]-

476.20918

227.5

[M+NH4]+

495.25028

224.3

[M+K]+

516.17962

218.7

[M+H-H2O]+

460.21372

205.8

[M+HCOO]-

522.21466

238.1

[M+CH3COO]-

536.23031

226.8

[M+Na-2H]-

498.19113

225.6

[M]+

477.21591

222.1

[M]-

477.21701

222.1

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

2-imino-10-methyl-5-oxo-n,1-bis(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