371128-31-3 (C26H22N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22N6O2/c27-23-20(25(33)29-13-11-18-7-2-1-3-8-18)15-21-24(32(23)17-19-9-6-12-28-16-19)30-22-10-4-5-14-31(22)26(21)34/h1-10,12,14-16,27H,11,13,17H2,(H,29,33)

InChIKey

YNAIFHVTEKAYTQ-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-N-(2-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	210.0
[M+Na]+	473.169638	218.6
[M-H]-	449.173144	216.3
[M+NH4]+	468.214243	213.7
[M+K]+	489.143578	209.0
[M+H-H2O]+	433.177680	195.6
[M+HCOO]-	495.178621	227.8
[M+CH3COO]-	509.194271	217.0
[M+Na-2H]-	471.155086	218.1
[M]+	450.17987142	211.2
[M]-	450.18096858	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.187696

210.0

[M+Na]+

473.169638

218.6

[M-H]-

449.173144

216.3

[M+NH4]+

468.214243

213.7

[M+K]+

489.143578

209.0

[M+H-H2O]+

433.177680

195.6

[M+HCOO]-

495.178621

227.8

[M+CH3COO]-

509.194271

217.0

[M+Na-2H]-

471.155086

218.1

[M]+

450.17987142

211.2

[M]-

450.18096858

211.2

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

371128-31-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe