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]+ 354.217606 184.5
[M+Na]+ 376.199548 187.5
[M-H]- 352.203054 190.9
[M+NH4]+ 371.244153 196.1
[M+K]+ 392.173488 190.8
[M+H-H2O]+ 336.207590 176.6
[M+HCOO]- 398.208531 200.9
[M+CH3COO]- 412.224181 225.4
[M+Na-2H]- 374.184996 187.6
[M]+ 353.20978142 183.7
[M]- 353.21087858 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

literature stripe

Patent stripe

patents stripe