CID 30974

Medibazine

Structural Information

Molecular Formula
C25H26N2O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H26N2O2/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)27-15-13-26(14-16-27)18-20-11-12-23-24(17-20)29-19-28-23/h1-12,17,25H,13-16,18-19H2
InChIKey
ORAUEDBBTFLQSK-UHFFFAOYSA-N
Compound name
1-benzhydryl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1061
Patents

386.19943 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.206706 193.5
[M+Na]+ 409.188648 196.6
[M-H]- 385.192154 203.7
[M+NH4]+ 404.233253 200.5
[M+K]+ 425.162588 192.6
[M+H-H2O]+ 369.196690 181.4
[M+HCOO]- 431.197631 206.0
[M+CH3COO]- 445.213281 201.1
[M+Na-2H]- 407.174096 193.9
[M]+ 386.19888142 189.5
[M]- 386.19997858 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe