PubChemLite - Tak-593 (C23H23N7O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)OC2=NN3C=C(N=C3C=C2)NC(=O)C4CC4)NC(=O)C5=CC(=NN5C)C

InChI

InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)

InChIKey

DZFZXPPHBWCXPQ-UHFFFAOYSA-N

Compound name

N-[5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide

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]+	446.19353	211.6
[M+Na]+	468.17547	221.8
[M-H]-	444.17897	221.0
[M+NH4]+	463.22007	213.6
[M+K]+	484.14941	213.3
[M+H-H2O]+	428.18351	201.8
[M+HCOO]-	490.18445	231.4
[M+CH3COO]-	504.20010	219.5
[M+Na-2H]-	466.16092	210.2
[M]+	445.18570	218.5
[M]-	445.18680	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.19353

211.6

[M+Na]+

468.17547

221.8

[M-H]-

444.17897

221.0

[M+NH4]+

463.22007

213.6

[M+K]+

484.14941

213.3

[M+H-H2O]+

428.18351

201.8

[M+HCOO]-

490.18445

231.4

[M+CH3COO]-

504.20010

219.5

[M+Na-2H]-

466.16092

210.2

[M]+

445.18570

218.5

[M]-

445.18680

218.5

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

Tak-593

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe