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

4
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 184.5
[M+Na]+ 376.19955 187.5
[M-H]- 352.20305 190.9
[M+NH4]+ 371.24415 196.1
[M+K]+ 392.17349 190.8
[M+H-H2O]+ 336.20759 176.6
[M+HCOO]- 398.20853 200.9
[M+CH3COO]- 412.22418 225.4
[M+Na-2H]- 374.18500 187.6
[M]+ 353.20978 183.7
[M]- 353.21088 183.7
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.