N-benzyl-2-imino-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2h-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide (C28H25N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCC5=CC=CC=C5

InChI

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

InChIKey

QCTOWHLNBAYSOP-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-11-methyl-2-oxo-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]+	464.208116	215.9
[M+Na]+	486.190058	224.5
[M-H]-	462.193564	223.5
[M+NH4]+	481.234663	220.8
[M+K]+	502.163998	215.2
[M+H-H2O]+	446.198100	201.9
[M+HCOO]-	508.199041	234.3
[M+CH3COO]-	522.214691	223.1
[M+Na-2H]-	484.175506	221.9
[M]+	463.20029142	217.7
[M]-	463.20138858	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.208116

215.9

[M+Na]+

486.190058

224.5

[M-H]-

462.193564

223.5

[M+NH4]+

481.234663

220.8

[M+K]+

502.163998

215.2

[M+H-H2O]+

446.198100

201.9

[M+HCOO]-

508.199041

234.3

[M+CH3COO]-

522.214691

223.1

[M+Na-2H]-

484.175506

221.9

[M]+

463.20029142

217.7

[M]-

463.20138858

217.7

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

N-benzyl-2-imino-10-methyl-5-oxo-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