PubChemLite - Tak-071 (C24H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)[C@H]5COCC[C@@H]5O)F

InChI

InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1

InChIKey

WFSARWQASFQZMG-VXKWHMMOSA-N

Compound name

4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

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]+	422.18746	205.7
[M+Na]+	444.16940	218.8
[M+NH4]+	439.21400	211.6
[M+K]+	460.14334	215.3
[M-H]-	420.17290	211.2
[M+Na-2H]-	442.15485	210.1
[M]+	421.17963	209.0
[M]-	421.18073	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.18746

205.7

[M+Na]+

444.16940

218.8

[M+NH4]+

439.21400

211.6

[M+K]+

460.14334

215.3

[M-H]-

420.17290

211.2

[M+Na-2H]-

442.15485

210.1

[M]+

421.17963

209.0

[M]-

421.18073

209.0

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

Tak-071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe