PubChemLite - 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]+	464.20812	215.9
[M+Na]+	486.19006	224.5
[M-H]-	462.19356	223.5
[M+NH4]+	481.23466	220.8
[M+K]+	502.16400	215.2
[M+H-H2O]+	446.19810	201.9
[M+HCOO]-	508.19904	234.3
[M+CH3COO]-	522.21469	223.1
[M+Na-2H]-	484.17551	221.9
[M]+	463.20029	217.7
[M]-	463.20139	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20812

215.9

[M+Na]+

486.19006

224.5

[M-H]-

462.19356

223.5

[M+NH4]+

481.23466

220.8

[M+K]+

502.16400

215.2

[M+H-H2O]+

446.19810

201.9

[M+HCOO]-

508.19904

234.3

[M+CH3COO]-

522.21469

223.1

[M+Na-2H]-

484.17551

221.9

[M]+

463.20029

217.7

[M]-

463.20139

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

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