PubChemLite - Schembl6963340 (C28H28N6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)CCC3=CC=NC=C3)N(C(=O)C4=C1N=CC(=C4)CCC5=CC=NC=C5)C

InChI

InChI=1S/C28H28N6O/c1-3-34-26-24(18-22(19-31-26)5-4-20-10-14-29-15-11-20)28(35)33(2)25-9-8-23(32-27(25)34)7-6-21-12-16-30-17-13-21/h8-19H,3-7H2,1-2H3

InChIKey

UKHBPGKYWOGNMD-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-5,13-bis(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	465.23973	225.7
[M+Na]+	487.22167	234.5
[M-H]-	463.22517	230.0
[M+NH4]+	482.26627	227.4
[M+K]+	503.19561	228.3
[M+H-H2O]+	447.22971	209.5
[M+HCOO]-	509.23065	235.9
[M+CH3COO]-	523.24630	230.8
[M+Na-2H]-	485.20712	228.1
[M]+	464.23190	224.9
[M]-	464.23300	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.23973

225.7

[M+Na]+

487.22167

234.5

[M-H]-

463.22517

230.0

[M+NH4]+

482.26627

227.4

[M+K]+

503.19561

228.3

[M+H-H2O]+

447.22971

209.5

[M+HCOO]-

509.23065

235.9

[M+CH3COO]-

523.24630

230.8

[M+Na-2H]-

485.20712

228.1

[M]+

464.23190

224.9

[M]-

464.23300

224.9

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

Schembl6963340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe