PubChemLite - Bdbm2099 (C26H23FN4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23FN4O/c1-3-31-24-21(26(32)30(2)22-12-13-23(27)29-25(22)31)15-18(16-28-24)9-8-17-10-11-19-6-4-5-7-20(19)14-17/h4-7,10-16H,3,8-9H2,1-2H3

InChIKey

FESKECLMGVLGFJ-UHFFFAOYSA-N

Compound name

2-ethyl-5-fluoro-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]+	427.19286	211.0
[M+Na]+	449.17480	221.5
[M-H]-	425.17830	215.2
[M+NH4]+	444.21940	218.4
[M+K]+	465.14874	216.0
[M+H-H2O]+	409.18284	197.6
[M+HCOO]-	471.18378	222.3
[M+CH3COO]-	485.19943	218.1
[M+Na-2H]-	447.16025	213.8
[M]+	426.18503	209.8
[M]-	426.18613	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19286

211.0

[M+Na]+

449.17480

221.5

[M-H]-

425.17830

215.2

[M+NH4]+

444.21940

218.4

[M+K]+

465.14874

216.0

[M+H-H2O]+

409.18284

197.6

[M+HCOO]-

471.18378

222.3

[M+CH3COO]-

485.19943

218.1

[M+Na-2H]-

447.16025

213.8

[M]+

426.18503

209.8

[M]-

426.18613

209.8

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

Bdbm2099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe