CID 3069411

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

Structural Information

Molecular Formula
C20H21NO3
SMILES
C1CCN(C1)CC2OC3C(O2)C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C20H21NO3/c1-3-9-16-14(7-1)19-20(15-8-2-4-10-17(15)22-16)24-18(23-19)13-21-11-5-6-12-21/h1-4,7-10,18-20H,5-6,11-13H2
InChIKey
ITEJAEBQHOXLNR-UHFFFAOYSA-N
Compound name
1-(3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15941 181.7
[M+Na]+ 346.14135 192.8
[M+NH4]+ 341.18595 190.2
[M+K]+ 362.11529 190.3
[M-H]- 322.14485 189.1
[M+Na-2H]- 344.12680 183.5
[M]+ 323.15158 185.6
[M]- 323.15268 185.6
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.