CID 114408

Lu-3-049 hydrochloride

Structural Information

Molecular Formula
C21H27N
SMILES
CC1(CC(C2=CC=CC=C21)(CCCNC)C3=CC=CC=C3)C
InChI
InChI=1S/C21H27N/c1-20(2)16-21(14-9-15-22-3,17-10-5-4-6-11-17)19-13-8-7-12-18(19)20/h4-8,10-13,22H,9,14-16H2,1-3H3
InChIKey
WIHSDUPAYPXRSA-UHFFFAOYSA-N
Compound name
3-(3,3-dimethyl-1-phenyl-2H-inden-1-yl)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

52
Patents

293.21436 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.221636 172.5
[M+Na]+ 316.203578 179.7
[M-H]- 292.207084 179.9
[M+NH4]+ 311.248183 194.6
[M+K]+ 332.177518 173.7
[M+H-H2O]+ 276.211620 165.1
[M+HCOO]- 338.212561 194.8
[M+CH3COO]- 352.228211 184.2
[M+Na-2H]- 314.189026 177.2
[M]+ 293.21381142 172.8
[M]- 293.21490858 172.8
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

patents stripe