PubChemLite - Chembl61753 (C25H20N4O)

Structural Information

Molecular Formula

SMILES

CN1CC2=C3C4=CC=CC=C4N(C3=C5C(=C2C1=O)C6=CC=CC=C6N5C)CCC#N

InChI

InChI=1S/C25H20N4O/c1-27-14-17-20-16-9-4-6-11-19(16)29(13-7-12-26)24(20)23-21(22(17)25(27)30)15-8-3-5-10-18(15)28(23)2/h3-6,8-11H,7,13-14H2,1-2H3

InChIKey

ONNADZZVJAPZJC-UHFFFAOYSA-N

Compound name

3-(13,23-dimethyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

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]+	393.17098	201.8
[M+Na]+	415.15292	218.7
[M-H]-	391.15642	206.0
[M+NH4]+	410.19752	217.8
[M+K]+	431.12686	204.4
[M+H-H2O]+	375.16096	187.1
[M+HCOO]-	437.16190	216.7
[M+CH3COO]-	451.17755	210.9
[M+Na-2H]-	413.13837	200.4
[M]+	392.16315	204.4
[M]-	392.16425	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.17098

201.8

[M+Na]+

415.15292

218.7

[M-H]-

391.15642

206.0

[M+NH4]+

410.19752

217.8

[M+K]+

431.12686

204.4

[M+H-H2O]+

375.16096

187.1

[M+HCOO]-

437.16190

216.7

[M+CH3COO]-

451.17755

210.9

[M+Na-2H]-

413.13837

200.4

[M]+

392.16315

204.4

[M]-

392.16425

204.4

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

Chembl61753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe