CID 11681770

Schembl1318795

Structural Information

Molecular Formula
C20H17N3O3
SMILES
C1CN(CCC1=O)CC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=NNC5=O
InChI
InChI=1S/C20H17N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10H,6-9,11H2,(H,22,25)
InChIKey
IOKIRBHBKCBKDH-UHFFFAOYSA-N
Compound name
4-[(4-oxopiperidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

347.12698 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13426 182.1
[M+Na]+ 370.11620 190.1
[M-H]- 346.11970 185.3
[M+NH4]+ 365.16080 191.6
[M+K]+ 386.09014 183.9
[M+H-H2O]+ 330.12424 169.9
[M+HCOO]- 392.12518 191.7
[M+CH3COO]- 406.14083 190.2
[M+Na-2H]- 368.10165 188.3
[M]+ 347.12643 180.1
[M]- 347.12753 180.1
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