CID 91971609

Dihydrodiol ibrutinib

Structural Information

Molecular Formula
C25H26N6O4
SMILES
C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1
InChIKey
NWKPMPRXJGMTKQ-DIAVIDTQSA-N
Compound name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

474.20154 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20882 212.9
[M+Na]+ 497.19076 225.8
[M+NH4]+ 492.23536 216.4
[M+K]+ 513.16470 222.6
[M-H]- 473.19426 217.1
[M+Na-2H]- 495.17621 219.7
[M]+ 474.20099 215.6
[M]- 474.20209 215.6
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.