PubChemLite - Paltusotine (C27H22F2N4O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N)C2=C3C=C(C=CC3=NC=C2C4=CC(=CC(=C4)F)F)C5=CC=CC(=C5O)C#N

InChI

InChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2

InChIKey

GHILNKWBALQPDP-UHFFFAOYSA-N

Compound name

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile

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]+	457.18346	218.1
[M+Na]+	479.16540	232.4
[M+NH4]+	474.21000	220.8
[M+K]+	495.13934	219.3
[M-H]-	455.16890	215.9
[M+Na-2H]-	477.15085	222.0
[M]+	456.17563	218.8
[M]-	456.17673	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18346

218.1

[M+Na]+

479.16540

232.4

[M+NH4]+

474.21000

220.8

[M+K]+

495.13934

219.3

[M-H]-

455.16890

215.9

[M+Na-2H]-

477.15085

222.0

[M]+

456.17563

218.8

[M]-

456.17673

218.8

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

Paltusotine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe