CID 3069414

4-(2-(3a,12b-dihydrodibenzo(b,f)-1,3-dioxolo(4,5-d)oxepin-2-yl)ethyl)morpholine

Structural Information

Molecular Formula
C21H23NO4
SMILES
C1COCCN1CCC2OC3C(O2)C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C21H23NO4/c1-3-7-17-15(5-1)20-21(16-6-2-4-8-18(16)24-17)26-19(25-20)9-10-22-11-13-23-14-12-22/h1-8,19-21H,9-14H2
InChIKey
HDZRMSDGDUHPSD-UHFFFAOYSA-N
Compound name
4-[2-(3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)ethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.16272 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 178.4
[M+Na]+ 376.15194 183.5
[M-H]- 352.15544 188.5
[M+NH4]+ 371.19654 188.3
[M+K]+ 392.12588 185.4
[M+H-H2O]+ 336.15998 171.8
[M+HCOO]- 398.16092 188.8
[M+CH3COO]- 412.17657 187.8
[M+Na-2H]- 374.13739 182.5
[M]+ 353.16217 176.3
[M]- 353.16327 176.3
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.