PubChemLite - Tak-187 (C23H20F6N6O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=O)N(C=N3)C4=CC=C(C=C4)OCC(C(F)F)(F)F

InChI

InChI=1S/C23H20F6N6O3/c1-14(22(37,9-33-12-30-11-31-33)18-7-2-15(24)8-19(18)25)35-21(36)34(13-32-35)16-3-5-17(6-4-16)38-10-23(28,29)20(26)27/h2-8,11-14,20,37H,9-10H2,1H3/t14-,22-/m1/s1

InChIKey

CBHTUKXHISWMTH-JLCFBVMHSA-N

Compound name

2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-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]+	543.15738	215.9
[M+Na]+	565.13932	225.0
[M-H]-	541.14282	215.1
[M+NH4]+	560.18392	215.4
[M+K]+	581.11326	217.3
[M+H-H2O]+	525.14736	199.8
[M+HCOO]-	587.14830	222.1
[M+CH3COO]-	601.16395	242.9
[M+Na-2H]-	563.12477	212.6
[M]+	542.14955	214.1
[M]-	542.15065	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.15738

215.9

[M+Na]+

565.13932

225.0

[M-H]-

541.14282

215.1

[M+NH4]+

560.18392

215.4

[M+K]+

581.11326

217.3

[M+H-H2O]+

525.14736

199.8

[M+HCOO]-

587.14830

222.1

[M+CH3COO]-

601.16395

242.9

[M+Na-2H]-

563.12477

212.6

[M]+

542.14955

214.1

[M]-

542.15065

214.1

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

Tak-187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe