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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H25N5O2/c29-25-22(27(34)30-16-14-20-9-3-1-4-10-20)19-23-26(31-24-13-7-8-17-32(24)28(23)35)33(25)18-15-21-11-5-2-6-12-21/h1-13,17,19,29H,14-16,18H2,(H,30,34)

InChIKey

WIYFOBPFBNWFQQ-UHFFFAOYSA-N

Compound name

6-imino-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]+	464.20812	214.0
[M+Na]+	486.19006	221.7
[M-H]-	462.19356	221.2
[M+NH4]+	481.23466	218.6
[M+K]+	502.16400	212.3
[M+H-H2O]+	446.19810	199.8
[M+HCOO]-	508.19904	232.5
[M+CH3COO]-	522.21469	221.0
[M+Na-2H]-	484.17551	220.9
[M]+	463.20029	215.4
[M]-	463.20139	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20812

214.0

[M+Na]+

486.19006

221.7

[M-H]-

462.19356

221.2

[M+NH4]+

481.23466

218.6

[M+K]+

502.16400

212.3

[M+H-H2O]+

446.19810

199.8

[M+HCOO]-

508.19904

232.5

[M+CH3COO]-

522.21469

221.0

[M+Na-2H]-

484.17551

220.9

[M]+

463.20029

215.4

[M]-

463.20139

215.4

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-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

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