CID 13518610

5,11-dihydro-5-((n,n-diisopropylamino)acetyl)amino(1)benzoxepino(3,4-b)pyridine

Structural Information

Molecular Formula
C21H27N3O2
SMILES
CC(C)N(CC(=O)NC1C2=C(COC3=CC=CC=C13)N=CC=C2)C(C)C
InChI
InChI=1S/C21H27N3O2/c1-14(2)24(15(3)4)12-20(25)23-21-16-9-7-11-22-18(16)13-26-19-10-6-5-8-17(19)21/h5-11,14-15,21H,12-13H2,1-4H3,(H,23,25)
InChIKey
XOZRXMYTIZSTJV-UHFFFAOYSA-N
Compound name
N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-[di(propan-2-yl)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

353.21033 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21761 186.3
[M+Na]+ 376.19955 195.2
[M+NH4]+ 371.24415 192.6
[M+K]+ 392.17349 190.8
[M-H]- 352.20305 190.3
[M+Na-2H]- 374.18500 189.7
[M]+ 353.20978 188.6
[M]- 353.21088 188.6
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