CID 184844

Benderizine

Structural Information

Molecular Formula
C28H34N2O2
SMILES
C[C@]1(CN(CCN1C)C(C2=CC=CC=C2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C28H34N2O2/c1-28(20-22-15-16-25(31-3)26(19-22)32-4)21-30(18-17-29(28)2)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,27H,17-18,20-21H2,1-4H3/t28-/m1/s1
InChIKey
HBIDWFPFQACMBQ-MUUNZHRXSA-N
Compound name
(2R)-4-benzhydryl-2-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylpiperazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

430.26202 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.269296 211.0
[M+Na]+ 453.251238 214.8
[M-H]- 429.254744 219.4
[M+NH4]+ 448.295843 218.7
[M+K]+ 469.225178 208.9
[M+H-H2O]+ 413.259280 197.3
[M+HCOO]- 475.260221 225.1
[M+CH3COO]- 489.275871 217.8
[M+Na-2H]- 451.236686 210.1
[M]+ 430.26147142 209.6
[M]- 430.26256858 209.6
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