CID 117773770

Elsubrutinib

Structural Information

Molecular Formula
C17H19N3O2
SMILES
C=CC(=O)N1CCC[C@H](C1)C2=C3C=CNC3=C(C=C2)C(=O)N
InChI
InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1
InChIKey
UNHZLHSLZZWMNP-LLVKDONJSA-N
Compound name
4-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1H-indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

696
Patents

297.14774 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.155016 170.4
[M+Na]+ 320.136958 176.5
[M-H]- 296.140464 173.3
[M+NH4]+ 315.181563 184.2
[M+K]+ 336.110898 170.6
[M+H-H2O]+ 280.145000 162.0
[M+HCOO]- 342.145941 186.6
[M+CH3COO]- 356.161591 203.0
[M+Na-2H]- 318.122406 169.9
[M]+ 297.14719142 165.4
[M]- 297.14828858 165.4
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