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

literature stripe

Patent stripe

patents stripe