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]-3-pyridinyl]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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.