CID 3009477

5-[2-[ethyl(methyl)[?]yl]ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C26H24N6O3
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5COC(=O)N6)C
InChI
InChI=1S/C26H24N6O3/c1-3-31-23-18(24-28-13-16(2)32(24)21-7-5-10-27-25(21)31)12-17(14-29-23)9-11-34-22-8-4-6-20-19(22)15-35-26(33)30-20/h4-8,10,12-14H,3,9,11,15H2,1-2H3,(H,30,33)
InChIKey
PQPLVIJYLFHYJT-UHFFFAOYSA-N
Compound name
5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1,4-dihydro-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.19098 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.19826 219.8
[M+Na]+ 491.18020 230.0
[M-H]- 467.18370 223.7
[M+NH4]+ 486.22480 223.5
[M+K]+ 507.15414 225.0
[M+H-H2O]+ 451.18824 205.7
[M+HCOO]- 513.18918 226.7
[M+CH3COO]- 527.20483 225.4
[M+Na-2H]- 489.16565 220.9
[M]+ 468.19043 220.2
[M]- 468.19153 220.2
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.