CID 489448

(5-fluoro-1h-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]-1,4-diazepan-1-yl]methanone

Structural Information

Molecular Formula
C22H26FN5O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)F
InChI
InChI=1S/C22H26FN5O/c1-15(2)25-19-5-3-8-24-21(19)27-9-4-10-28(12-11-27)22(29)20-14-16-13-17(23)6-7-18(16)26-20/h3,5-8,13-15,25-26H,4,9-12H2,1-2H3
InChIKey
YVSHERAERWXWSH-UHFFFAOYSA-N
Compound name
(5-fluoro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]-1,4-diazepan-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.21213 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.21941 195.0
[M+Na]+ 418.20135 200.3
[M-H]- 394.20485 199.3
[M+NH4]+ 413.24595 202.0
[M+K]+ 434.17529 197.5
[M+H-H2O]+ 378.20939 182.1
[M+HCOO]- 440.21033 207.2
[M+CH3COO]- 454.22598 201.7
[M+Na-2H]- 416.18680 193.9
[M]+ 395.21158 188.2
[M]- 395.21268 188.2
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

No patent data available for this compound.