CID 59240581

Chembl3527215

Structural Information

Molecular Formula
C27H27F2N5O
SMILES
CC(C)(C1=CN=C(C=C1)N2CCN(CC2)C3=NN=C(C4=CC=CC=C43)CC5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C27H27F2N5O/c1-27(2,35)19-8-10-25(30-17-19)33-11-13-34(14-12-33)26-22-6-4-3-5-21(22)24(31-32-26)15-18-7-9-20(28)16-23(18)29/h3-10,16-17,35H,11-15H2,1-2H3
InChIKey
VMYLWTQRTGGVBK-UHFFFAOYSA-N
Compound name
2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridin-3-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

475.21835 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.22563 225.0
[M+Na]+ 498.20757 231.6
[M-H]- 474.21107 227.0
[M+NH4]+ 493.25217 225.1
[M+K]+ 514.18151 220.9
[M+H-H2O]+ 458.21561 207.8
[M+HCOO]- 520.21655 229.8
[M+CH3COO]- 534.23220 228.6
[M+Na-2H]- 496.19302 225.1
[M]+ 475.21780 218.8
[M]- 475.21890 218.8
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