PubChemLite - 86518-50-5 (C25H24F3N3O4)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)OC(=O)COC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F

InChI

InChI=1S/C25H24F3N3O4/c1-31-12-9-17(10-13-31)35-23(32)15-34-24(33)19-4-2-3-5-20(19)30-21-8-11-29-22-14-16(25(26,27)28)6-7-18(21)22/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,29,30)

InChIKey

LNRHOEPINOFRPT-UHFFFAOYSA-N

Compound name

[2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 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]+	488.17918	215.6
[M+Na]+	510.16112	219.4
[M-H]-	486.16462	218.1
[M+NH4]+	505.20572	219.6
[M+K]+	526.13506	213.9
[M+H-H2O]+	470.16916	200.8
[M+HCOO]-	532.17010	225.0
[M+CH3COO]-	546.18575	239.5
[M+Na-2H]-	508.14657	215.4
[M]+	487.17135	211.0
[M]-	487.17245	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17918

215.6

[M+Na]+

510.16112

219.4

[M-H]-

486.16462

218.1

[M+NH4]+

505.20572

219.6

[M+K]+

526.13506

213.9

[M+H-H2O]+

470.16916

200.8

[M+HCOO]-

532.17010

225.0

[M+CH3COO]-

546.18575

239.5

[M+Na-2H]-

508.14657

215.4

[M]+

487.17135

211.0

[M]-

487.17245

211.0

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

86518-50-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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