PubChemLite - Brn 4599380 (C29H30FN3O)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCOC(C4=CC=CC=C4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

InChI

InChI=1S/C29H30FN3O/c30-23-12-10-22(11-13-23)29(21-6-2-1-3-7-21)34-17-16-32-14-15-33-20-28-26(18-24(33)19-32)25-8-4-5-9-27(25)31-28/h1-13,24,29,31H,14-20H2

InChIKey

TXEPUINXOVREJM-UHFFFAOYSA-N

Compound name

6-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene

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]+	456.24458	211.0
[M+Na]+	478.22652	215.1
[M-H]-	454.23002	214.9
[M+NH4]+	473.27112	218.1
[M+K]+	494.20046	205.2
[M+H-H2O]+	438.23456	196.5
[M+HCOO]-	500.23550	219.0
[M+CH3COO]-	514.25115	215.9
[M+Na-2H]-	476.21197	210.3
[M]+	455.23675	205.5
[M]-	455.23785	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.24458

211.0

[M+Na]+

478.22652

215.1

[M-H]-

454.23002

214.9

[M+NH4]+

473.27112

218.1

[M+K]+

494.20046

205.2

[M+H-H2O]+

438.23456

196.5

[M+HCOO]-

500.23550

219.0

[M+CH3COO]-

514.25115

215.9

[M+Na-2H]-

476.21197

210.3

[M]+

455.23675

205.5

[M]-

455.23785

205.5

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

Brn 4599380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe