PubChemLite - Brn 4592362 (C24H24FN3O2)

Structural Information

Molecular Formula

SMILES

C1CN2C(CC3=C(C2=O)NC4=CC=CC=C34)CN1CCCC(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C24H24FN3O2/c25-17-9-7-16(8-10-17)22(29)6-3-11-27-12-13-28-18(15-27)14-20-19-4-1-2-5-21(19)26-23(20)24(28)30/h1-2,4-5,7-10,18,26H,3,6,11-15H2

InChIKey

AUWPITJTHITPLQ-UHFFFAOYSA-N

Compound name

6-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-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]+	406.19252	199.0
[M+Na]+	428.17446	205.7
[M-H]-	404.17796	200.8
[M+NH4]+	423.21906	209.1
[M+K]+	444.14840	196.9
[M+H-H2O]+	388.18250	186.9
[M+HCOO]-	450.18344	208.2
[M+CH3COO]-	464.19909	205.6
[M+Na-2H]-	426.15991	198.3
[M]+	405.18469	195.3
[M]-	405.18579	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.19252

199.0

[M+Na]+

428.17446

205.7

[M-H]-

404.17796

200.8

[M+NH4]+

423.21906

209.1

[M+K]+

444.14840

196.9

[M+H-H2O]+

388.18250

186.9

[M+HCOO]-

450.18344

208.2

[M+CH3COO]-

464.19909

205.6

[M+Na-2H]-

426.15991

198.3

[M]+

405.18469

195.3

[M]-

405.18579

195.3

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

Brn 4592362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe