PubChemLite - Gusacitinib (C24H28N8O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC#N)C2=NC3=C(C(=O)NN=C3)C(=N2)NC4=CC=C(C=C4)N5CCC(CC5)O

InChI

InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)

InChIKey

NLFLXLJXEIUQDL-UHFFFAOYSA-N

Compound name

2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

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]+	461.24080	219.9
[M+Na]+	483.22274	232.1
[M+NH4]+	478.26734	220.7
[M+K]+	499.19668	221.6
[M-H]-	459.22624	216.8
[M+Na-2H]-	481.20819	222.3
[M]+	460.23297	219.7
[M]-	460.23407	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24080

219.9

[M+Na]+

483.22274

232.1

[M+NH4]+

478.26734

220.7

[M+K]+

499.19668

221.6

[M-H]-

459.22624

216.8

[M+Na-2H]-

481.20819

222.3

[M]+

460.23297

219.7

[M]-

460.23407

219.7

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

Gusacitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe