PubChemLite - Antrafenine (C30H26F6N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

InChIKey

NWGGKKGAFZIVBJ-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

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]+	589.20328	214.9
[M+Na]+	611.18522	220.7
[M+NH4]+	606.22982	215.4
[M+K]+	627.15916	215.8
[M-H]-	587.18872	212.3
[M+Na-2H]-	609.17067	218.0
[M]+	588.19545	214.6
[M]-	588.19655	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.20328

214.9

[M+Na]+

611.18522

220.7

[M+NH4]+

606.22982

215.4

[M+K]+

627.15916

215.8

[M-H]-

587.18872

212.3

[M+Na-2H]-

609.17067

218.0

[M]+

588.19545

214.6

[M]-

588.19655

214.6

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

Antrafenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe