CID 91667513

Orelabrutinib

Structural Information

Molecular Formula
C26H25N3O3
SMILES
C=CC(=O)N1CCC(CC1)C2=NC(=C(C=C2)C(=O)N)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)
InChIKey
MZPVEMOYADUARK-UHFFFAOYSA-N
Compound name
2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

404
Patents

427.1896 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19688 205.3
[M+Na]+ 450.17882 219.2
[M+NH4]+ 445.22342 210.9
[M+K]+ 466.15276 211.4
[M-H]- 426.18232 212.2
[M+Na-2H]- 448.16427 214.5
[M]+ 427.18905 209.1
[M]- 427.19015 209.1
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