CID 71269142

Gusacitinib

Structural Information

Molecular Formula
C24H28N8O2
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

compound 2d structure
3
Annotation Hits

8
References

433
Patents

460.23352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.24080 207.0
[M+Na]+ 483.22274 211.8
[M-H]- 459.22624 204.8
[M+NH4]+ 478.26734 204.1
[M+K]+ 499.19668 200.3
[M+H-H2O]+ 443.23078 185.5
[M+HCOO]- 505.23172 208.5
[M+CH3COO]- 519.24737 208.0
[M+Na-2H]- 481.20819 206.8
[M]+ 460.23297 192.3
[M]- 460.23407 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.