CID 156888508

Cinsebrutinib

Structural Information

Molecular Formula
C22H26FN3O2
SMILES
C=CC(=O)N1CCC[C@H](C1)C2=C(C=C(C3=C2C4=C(N3)CCCCC4)C(=O)N)F
InChI
InChI=1S/C22H26FN3O2/c1-2-18(27)26-10-6-7-13(12-26)19-16(23)11-15(22(24)28)21-20(19)14-8-4-3-5-9-17(14)25-21/h2,11,13,25H,1,3-10,12H2,(H2,24,28)/t13-/m1/s1
InChIKey
NEHJPDSXWUIXGI-CYBMUJFWSA-N
Compound name
2-fluoro-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

383.2009 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.208176 191.4
[M+Na]+ 406.190118 195.9
[M-H]- 382.193624 195.0
[M+NH4]+ 401.234723 202.4
[M+K]+ 422.164058 192.9
[M+H-H2O]+ 366.198160 182.4
[M+HCOO]- 428.199101 201.8
[M+CH3COO]- 442.214751 198.3
[M+Na-2H]- 404.175566 187.5
[M]+ 383.20035142 181.5
[M]- 383.20144858 181.5
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