CID 496212

Nsc682298

Structural Information

Molecular Formula
C20H17N3O3
SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)N
InChI
InChI=1S/C20H17N3O3/c1-2-20(21)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)9-23(16)18(24)13(14)10-26-19(20)25/h3-8H,2,9-10,21H2,1H3
InChIKey
QRIADWXXXCEJCX-UHFFFAOYSA-N
Compound name
19-amino-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.12698 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13426 180.5
[M+Na]+ 370.11620 192.1
[M-H]- 346.11970 185.9
[M+NH4]+ 365.16080 197.2
[M+K]+ 386.09014 186.4
[M+H-H2O]+ 330.12424 171.0
[M+HCOO]- 392.12518 195.4
[M+CH3COO]- 406.14083 191.2
[M+Na-2H]- 368.10165 186.3
[M]+ 347.12643 182.4
[M]- 347.12753 182.4
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.