55300-47-5 (C30H26F6N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F

InChI

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

InChIKey

YYDNQDJHLPZHQX-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(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]+	589.203276	243.2
[M+Na]+	611.185218	247.8
[M-H]-	587.188724	243.4
[M+NH4]+	606.229823	241.4
[M+K]+	627.159158	238.1
[M+H-H2O]+	571.193260	223.5
[M+HCOO]-	633.194201	246.0
[M+CH3COO]-	647.209851	257.0
[M+Na-2H]-	609.170666	242.0
[M]+	588.19545142	233.2
[M]-	588.19654858	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.203276

243.2

[M+Na]+

611.185218

247.8

[M-H]-

587.188724

243.4

[M+NH4]+

606.229823

241.4

[M+K]+

627.159158

238.1

[M+H-H2O]+

571.193260

223.5

[M+HCOO]-

633.194201

246.0

[M+CH3COO]-

647.209851

257.0

[M+Na-2H]-

609.170666

242.0

[M]+

588.19545142

233.2

[M]-

588.19654858

233.2

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

55300-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe