CID 154688569

Desacrylibrutininb

Structural Information

Molecular Formula
C23H24N6O
SMILES
CN1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C23H24N6O/c1-28-13-5-6-17(14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-19(12-10-16)30-18-7-3-2-4-8-18/h2-4,7-12,15,17H,5-6,13-14H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKey
VUCCOJRMQJEQCP-QGZVFWFLSA-N
Compound name
1-[(3R)-1-methylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

400.20117 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20845 198.6
[M+Na]+ 423.19039 206.3
[M-H]- 399.19389 205.3
[M+NH4]+ 418.23499 204.0
[M+K]+ 439.16433 197.6
[M+H-H2O]+ 383.19843 184.4
[M+HCOO]- 445.19937 213.3
[M+CH3COO]- 459.21502 206.0
[M+Na-2H]- 421.17584 200.3
[M]+ 400.20062 196.1
[M]- 400.20172 196.1
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

patents stripe