CID 3456

76778-22-8

Structural Information

Molecular Formula
C28H34N2O
SMILES
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
InChIKey
RAQPOZGWANIDQT-UHFFFAOYSA-N
Compound name
1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

214
References

434
Patents

414.26712 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.27440 205.7
[M+Na]+ 437.25634 205.7
[M-H]- 413.25984 212.3
[M+NH4]+ 432.30094 211.0
[M+K]+ 453.23028 198.4
[M+H-H2O]+ 397.26438 191.5
[M+HCOO]- 459.26532 219.5
[M+CH3COO]- 473.28097 211.1
[M+Na-2H]- 435.24179 206.0
[M]+ 414.26657 201.2
[M]- 414.26767 201.2
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