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 200.6
[M+Na]+ 421.18865 206.0
[M-H]- 397.19215 209.6
[M+NH4]+ 416.23325 208.3
[M+K]+ 437.16259 204.1
[M+H-H2O]+ 381.19669 189.5
[M+HCOO]- 443.19763 213.5
[M+CH3COO]- 457.21328 208.1
[M+Na-2H]- 419.17410 204.0
[M]+ 398.19888 196.7
[M]- 398.19998 196.7
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.