510761-56-5 (C26H22N6O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CN=CC=C5

InChI

InChI=1S/C26H22N6O2/c1-17(19-9-3-2-4-10-19)29-25(33)20-14-21-24(30-22-11-5-6-13-31(22)26(21)34)32(23(20)27)16-18-8-7-12-28-15-18/h2-15,17,27H,16H2,1H3,(H,29,33)

InChIKey

FULJQVPWAOTGOR-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-N-(1-phenylethyl)-7-(pyridin-3-ylmethyl)-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]+	451.187696	209.6
[M+Na]+	473.169638	217.9
[M-H]-	449.173144	216.1
[M+NH4]+	468.214243	213.3
[M+K]+	489.143578	209.0
[M+H-H2O]+	433.177680	195.6
[M+HCOO]-	495.178621	226.5
[M+CH3COO]-	509.194271	216.6
[M+Na-2H]-	471.155086	216.9
[M]+	450.17987142	210.4
[M]-	450.18096858	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.187696

209.6

[M+Na]+

473.169638

217.9

[M-H]-

449.173144

216.1

[M+NH4]+

468.214243

213.3

[M+K]+

489.143578

209.0

[M+H-H2O]+

433.177680

195.6

[M+HCOO]-

495.178621

226.5

[M+CH3COO]-

509.194271

216.6

[M+Na-2H]-

471.155086

216.9

[M]+

450.17987142

210.4

[M]-

450.18096858

210.4

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

510761-56-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe