PubChemLite - Bdbm2089 (C26H24N4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC5=CC=CC=C5C=C4)C

InChI

InChI=1S/C26H24N4O/c1-3-30-24-22(26(31)29(2)23-9-6-14-27-25(23)30)16-19(17-28-24)11-10-18-12-13-20-7-4-5-8-21(20)15-18/h4-9,12-17H,3,10-11H2,1-2H3

InChIKey

JCGHBHWUCQLJPI-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-(2-naphthalen-2-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]+	409.20228	208.0
[M+Na]+	431.18422	217.6
[M-H]-	407.18772	213.2
[M+NH4]+	426.22882	215.9
[M+K]+	447.15816	212.4
[M+H-H2O]+	391.19226	195.4
[M+HCOO]-	453.19320	220.3
[M+CH3COO]-	467.20885	215.4
[M+Na-2H]-	429.16967	212.1
[M]+	408.19445	207.3
[M]-	408.19555	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20228

208.0

[M+Na]+

431.18422

217.6

[M-H]-

407.18772

213.2

[M+NH4]+

426.22882

215.9

[M+K]+

447.15816

212.4

[M+H-H2O]+

391.19226

195.4

[M+HCOO]-

453.19320

220.3

[M+CH3COO]-

467.20885

215.4

[M+Na-2H]-

429.16967

212.1

[M]+

408.19445

207.3

[M]-

408.19555

207.3

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

Bdbm2089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe