CID 138674835

Trpc6-in-3

Structural Information

Molecular Formula
C22H22FN5O3
SMILES
COC1=CC(=NC=C1OC2=CC=C(C=C2)F)C(=O)N3CCC(CC3)C4=NN=C(C=C4)N
InChI
InChI=1S/C22H22FN5O3/c1-30-19-12-18(25-13-20(19)31-16-4-2-15(23)3-5-16)22(29)28-10-8-14(9-11-28)17-6-7-21(24)27-26-17/h2-7,12-14H,8-11H2,1H3,(H2,24,27)
InChIKey
JUALOUHZJJERQT-UHFFFAOYSA-N
Compound name
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[5-(4-fluorophenoxy)-4-methoxypyridin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

423.17065 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.17793 202.7
[M+Na]+ 446.15987 216.4
[M+NH4]+ 441.20447 207.0
[M+K]+ 462.13381 209.7
[M-H]- 422.16337 207.1
[M+Na-2H]- 444.14532 211.2
[M]+ 423.17010 205.7
[M]- 423.17120 205.7
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

patents stripe