PubChemLite - 510761-72-5 (C23H30N6O4)

Structural Information

Molecular Formula

SMILES

COCCCNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCCN4CCOCC4

InChI

InChI=1S/C23H30N6O4/c1-32-13-4-7-25-22(30)17-16-18-21(26-19-6-2-3-9-28(19)23(18)31)29(20(17)24)10-5-8-27-11-14-33-15-12-27/h2-3,6,9,16,24H,4-5,7-8,10-15H2,1H3,(H,25,30)

InChIKey

OGBJIMXBNAITIM-UHFFFAOYSA-N

Compound name

6-imino-N-(3-methoxypropyl)-7-(3-morpholin-4-ylpropyl)-2-oxo-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]+	455.24013	210.5
[M+Na]+	477.22207	223.1
[M+NH4]+	472.26667	214.1
[M+K]+	493.19601	216.4
[M-H]-	453.22557	214.1
[M+Na-2H]-	475.20752	214.0
[M]+	454.23230	213.0
[M]-	454.23340	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.24013

210.5

[M+Na]+

477.22207

223.1

[M+NH4]+

472.26667

214.1

[M+K]+

493.19601

216.4

[M-H]-

453.22557

214.1

[M+Na-2H]-

475.20752

214.0

[M]+

454.23230

213.0

[M]-

454.23340

213.0

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

510761-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe