CID 3011967

Chembl245251

Structural Information

Molecular Formula
C35H35NO2
SMILES
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCCN3CCCCC3)C4=CC5=CC=CC=C5C6=CC=CC=C64
InChI
InChI=1S/C35H35NO2/c1-37-29-17-13-26(14-18-29)35(27-15-19-30(20-16-27)38-24-23-36-21-7-2-8-22-36)34-25-28-9-3-4-10-31(28)32-11-5-6-12-33(32)34/h3-6,9-20,25,35H,2,7-8,21-24H2,1H3
InChIKey
DLBLNSNJKLOGKW-UHFFFAOYSA-N
Compound name
1-[2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

501.26678 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.27406 228.3
[M+Na]+ 524.25600 230.6
[M-H]- 500.25950 238.2
[M+NH4]+ 519.30060 233.1
[M+K]+ 540.22994 222.2
[M+H-H2O]+ 484.26404 212.7
[M+HCOO]- 546.26498 240.9
[M+CH3COO]- 560.28063 233.1
[M+Na-2H]- 522.24145 228.7
[M]+ 501.26623 225.8
[M]- 501.26733 225.8
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

No patent data available for this compound.