CID 118649391

Edralbrutinib

Structural Information

Molecular Formula
C26H21F2N5O3
SMILES
CC#CC(=O)N1CC[C@H](C1)N2C=C(C3=C2C(=O)NN=C3N)C4=CC=C(C=C4)OC5=C(C=CC=C5F)F
InChI
InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1
InChIKey
DNPOFZXZJJDQLB-MRXNPFEDSA-N
Compound name
4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

622
Patents

489.16125 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.16853 218.1
[M+Na]+ 512.15047 230.0
[M+NH4]+ 507.19507 217.9
[M+K]+ 528.12441 223.1
[M-H]- 488.15397 211.5
[M+Na-2H]- 510.13592 219.0
[M]+ 489.16070 216.9
[M]- 489.16180 216.9
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

patents stripe