CID 24821094

Ibrutinib

Structural Information

Molecular Formula
C25H24N6O2
SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
Compound name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2312
References

20797
Patents

440.19608 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.20336 208.2
[M+Na]+ 463.18530 214.9
[M-H]- 439.18880 214.8
[M+NH4]+ 458.22990 211.7
[M+K]+ 479.15924 206.2
[M+H-H2O]+ 423.19334 194.0
[M+HCOO]- 485.19428 221.8
[M+CH3COO]- 499.20993 214.5
[M+Na-2H]- 461.17075 208.1
[M]+ 440.19553 205.6
[M]- 440.19663 205.6
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.