CID 54755438

Tirabrutinib

Structural Information

Molecular Formula
C25H22N6O3
SMILES
CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKey
SEJLPXCPMNSRAM-GOSISDBHSA-N
Compound name
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

57
References

4372
Patents

454.17532 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.18260 210.6
[M+Na]+ 477.16454 224.3
[M+NH4]+ 472.20914 211.7
[M+K]+ 493.13848 217.6
[M-H]- 453.16804 207.0
[M+Na-2H]- 475.14999 214.1
[M]+ 454.17477 210.6
[M]- 454.17587 210.6
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