CID 77050682

Cct251545

Structural Information

Molecular Formula
C23H24ClN5O
SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC(=C3N4CCC5(CCNC5=O)CC4)Cl
InChI
InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
InChIKey
LBFYQISQYCGDDW-UHFFFAOYSA-N
Compound name
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

164
Patents

421.16693 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17421 203.4
[M+Na]+ 444.15615 211.0
[M-H]- 420.15965 210.3
[M+NH4]+ 439.20075 211.8
[M+K]+ 460.13009 201.9
[M+H-H2O]+ 404.16419 189.6
[M+HCOO]- 466.16513 210.3
[M+CH3COO]- 480.18078 210.2
[M+Na-2H]- 442.14160 198.5
[M]+ 421.16638 198.7
[M]- 421.16748 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe