CID 10112962

Tak-070

Structural Information

Molecular Formula
C27H31NO
SMILES
CN(C)CC[C@@H]1CCC2=C(C1)C=CC(=C2)OCC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3/t21-/m0/s1
InChIKey
SETMAZMOXYOEJA-NRFANRHFSA-N
Compound name
N,N-dimethyl-2-[(2R)-6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

197
Patents

385.24057 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.24785 199.3
[M+Na]+ 408.22979 215.2
[M+NH4]+ 403.27439 209.3
[M+K]+ 424.20373 203.6
[M-H]- 384.23329 208.8
[M+Na-2H]- 406.21524 210.0
[M]+ 385.24002 204.6
[M]- 385.24112 204.6
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