Schembl14418923 (C26H24N6O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5CNC6=O)C

InChI

InChI=1S/C26H24N6O2/c1-3-31-23-19(24-28-13-16(2)32(24)21-7-5-10-27-25(21)31)12-17(14-29-23)9-11-34-22-8-4-6-18-20(22)15-30-26(18)33/h4-8,10,12-14H,3,9,11,15H2,1-2H3,(H,30,33)

InChIKey

GQXMBYJSWDMXQY-UHFFFAOYSA-N

Compound name

4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-2,3-dihydroisoindol-1-one

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]+	453.203356	215.9
[M+Na]+	475.185298	226.9
[M-H]-	451.188804	220.5
[M+NH4]+	470.229903	223.6
[M+K]+	491.159238	220.2
[M+H-H2O]+	435.193340	203.3
[M+HCOO]-	497.194281	226.0
[M+CH3COO]-	511.209931	222.6
[M+Na-2H]-	473.170746	214.8
[M]+	452.19553142	217.1
[M]-	452.19662858	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.203356

215.9

[M+Na]+

475.185298

226.9

[M-H]-

451.188804

220.5

[M+NH4]+

470.229903

223.6

[M+K]+

491.159238

220.2

[M+H-H2O]+

435.193340

203.3

[M+HCOO]-

497.194281

226.0

[M+CH3COO]-

511.209931

222.6

[M+Na-2H]-

473.170746

214.8

[M]+

452.19553142

217.1

[M]-

452.19662858

217.1

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

Schembl14418923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe