Az-tak1 (C25H28FN7O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=CC(=C1)OCCN2CCC(CC2)O)NC3=NC=C(C(=N3)C4=CN=C5N4N=CC=C5)F

InChI

InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)

InChIKey

VZWXALUQDOYOJQ-UHFFFAOYSA-N

Compound name

1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol

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]+	478.236126	216.1
[M+Na]+	500.218068	222.9
[M-H]-	476.221574	219.5
[M+NH4]+	495.262673	216.7
[M+K]+	516.192008	213.4
[M+H-H2O]+	460.226110	200.4
[M+HCOO]-	522.227051	226.9
[M+CH3COO]-	536.242701	221.0
[M+Na-2H]-	498.203516	216.4
[M]+	477.22830142	214.7
[M]-	477.22939858	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.236126

216.1

[M+Na]+

500.218068

222.9

[M-H]-

476.221574

219.5

[M+NH4]+

495.262673

216.7

[M+K]+

516.192008

213.4

[M+H-H2O]+

460.226110

200.4

[M+HCOO]-

522.227051

226.9

[M+CH3COO]-

536.242701

221.0

[M+Na-2H]-

498.203516

216.4

[M]+

477.22830142

214.7

[M]-

477.22939858

214.7

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

Az-tak1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe