CID 71479709

Evobrutinib

Structural Information

Molecular Formula
C25H27N5O2
SMILES
C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI
InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChIKey
QUIWHXQETADMGN-UHFFFAOYSA-N
Compound name
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

1948
Patents

429.21646 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.22374 206.0
[M+Na]+ 452.20568 209.0
[M-H]- 428.20918 212.9
[M+NH4]+ 447.25028 209.3
[M+K]+ 468.17962 201.5
[M+H-H2O]+ 412.21372 192.0
[M+HCOO]- 474.21466 221.7
[M+CH3COO]- 488.23031 211.8
[M+Na-2H]- 450.19113 206.8
[M]+ 429.21591 200.5
[M]- 429.21701 200.5
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