PubChemLite - Schembl14418904 (C26H25N7O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N3C=C(N=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5CNC(=O)N6)C

InChI

InChI=1S/C26H25N7O2/c1-3-32-23-18(24-30-16(2)15-33(24)21-7-5-10-27-25(21)32)12-17(13-28-23)9-11-35-22-8-4-6-20-19(22)14-29-26(34)31-20/h4-8,10,12-13,15H,3,9,11,14H2,1-2H3,(H2,29,31,34)

InChIKey

WXNJDHWNNJNWAA-UHFFFAOYSA-N

Compound name

5-[2-(13-ethyl-4-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]-3,4-dihydro-1H-quinazolin-2-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]+	468.21425	221.8
[M+Na]+	490.19619	231.8
[M-H]-	466.19969	223.0
[M+NH4]+	485.24079	225.1
[M+K]+	506.17013	224.3
[M+H-H2O]+	450.20423	207.3
[M+HCOO]-	512.20517	226.9
[M+CH3COO]-	526.22082	226.2
[M+Na-2H]-	488.18164	222.7
[M]+	467.20642	219.6
[M]-	467.20752	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21425

221.8

[M+Na]+

490.19619

231.8

[M-H]-

466.19969

223.0

[M+NH4]+

485.24079

225.1

[M+K]+

506.17013

224.3

[M+H-H2O]+

450.20423

207.3

[M+HCOO]-

512.20517

226.9

[M+CH3COO]-

526.22082

226.2

[M+Na-2H]-

488.18164

222.7

[M]+

467.20642

219.6

[M]-

467.20752

219.6

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

Schembl14418904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe