CID 455408

Chembl451240

Structural Information

Molecular Formula
C22H26FN5O
SMILES
CC(C)(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)F
InChI
InChI=1S/C22H26FN5O/c1-22(2,3)26-18-5-4-8-24-20(18)27-9-11-28(12-10-27)21(29)19-14-15-13-16(23)6-7-17(15)25-19/h4-8,13-14,25-26H,9-12H2,1-3H3
InChIKey
AQMLODMUHODMNR-UHFFFAOYSA-N
Compound name
[4-[3-(tert-butylamino)pyridin-2-yl]piperazin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.21213 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.21941 198.2
[M+Na]+ 418.20135 204.5
[M-H]- 394.20485 201.0
[M+NH4]+ 413.24595 205.5
[M+K]+ 434.17529 196.8
[M+H-H2O]+ 378.20939 186.1
[M+HCOO]- 440.21033 209.5
[M+CH3COO]- 454.22598 205.0
[M+Na-2H]- 416.18680 199.1
[M]+ 395.21158 193.7
[M]- 395.21268 193.7
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

No patent data available for this compound.