CID 3044248

Rmi 61359

Structural Information

Molecular Formula
C26H26N2O2
SMILES
COC1=C(C2=CC=CC=C2OC3=CC=CC=C31)N4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C26H26N2O2/c1-29-26-22-12-6-8-14-24(22)30-23-13-7-5-11-21(23)25(26)28-17-15-27(16-18-28)19-20-9-3-2-4-10-20/h2-14H,15-19H2,1H3
InChIKey
MDWZGNSAIDLWOZ-UHFFFAOYSA-N
Compound name
1-benzyl-4-(5-methoxybenzo[b][1]benzoxepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.19943 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20671 205.1
[M+Na]+ 421.18865 220.3
[M+NH4]+ 416.23325 213.1
[M+K]+ 437.16259 211.0
[M-H]- 397.19215 213.1
[M+Na-2H]- 419.17410 212.8
[M]+ 398.19888 209.9
[M]- 398.19998 209.9
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.