CID 137347169

Pf-06658607

Structural Information

Molecular Formula
C27H24N6O2
SMILES
C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC(=C5)C#C)N
InChI
InChI=1S/C27H24N6O2/c1-3-18-7-5-9-22(15-18)35-21-12-10-19(11-13-21)25-24-26(28)29-17-30-27(24)33(31-25)20-8-6-14-32(16-20)23(34)4-2/h1,4-5,7,9-13,15,17,20H,2,6,8,14,16H2,(H2,28,29,30)
InChIKey
SFTPIUYKBLYRKF-UHFFFAOYSA-N
Compound name
1-[3-[4-amino-3-[4-(3-ethynylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.19608 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.20336 214.8
[M+Na]+ 487.18530 223.3
[M-H]- 463.18880 216.1
[M+NH4]+ 482.22990 215.7
[M+K]+ 503.15924 211.0
[M+H-H2O]+ 447.19334 194.1
[M+HCOO]- 509.19428 221.6
[M+CH3COO]- 523.20993 218.1
[M+Na-2H]- 485.17075 210.9
[M]+ 464.19553 206.1
[M]- 464.19663 206.1
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.