PubChemLite - 51941-04-9 (C30H26F6N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H26F6N4O3/c31-29(32,33)20-4-3-5-21(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-22(8-9-23(26)27)43-30(34,35)36/h1-11,18-19H,12-17H2,(H,37,38)

InChIKey

JMCFDHMGNJAITC-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)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]+	605.19818	245.4
[M+Na]+	627.18012	249.6
[M-H]-	603.18362	245.6
[M+NH4]+	622.22472	242.8
[M+K]+	643.15406	240.8
[M+H-H2O]+	587.18816	225.5
[M+HCOO]-	649.18910	248.2
[M+CH3COO]-	663.20475	259.1
[M+Na-2H]-	625.16557	244.5
[M]+	604.19035	236.7
[M]-	604.19145	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.19818

245.4

[M+Na]+

627.18012

249.6

[M-H]-

603.18362

245.6

[M+NH4]+

622.22472

242.8

[M+K]+

643.15406

240.8

[M+H-H2O]+

587.18816

225.5

[M+HCOO]-

649.18910

248.2

[M+CH3COO]-

663.20475

259.1

[M+Na-2H]-

625.16557

244.5

[M]+

604.19035

236.7

[M]-

604.19145

236.7

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

51941-04-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe