CID 86290953

Ly3154207

Structural Information

Molecular Formula
C24H29Cl2NO3
SMILES
C[C@H]1C2=CC=CC(=C2C[C@@H](N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)CCC(C)(C)O
InChI
InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1
InChIKey
XHCSBQBBGNQINS-DOTOQJQBSA-N
Compound name
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

80
Patents

449.15244 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.15972 208.4
[M+Na]+ 472.14166 222.6
[M+NH4]+ 467.18626 215.0
[M+K]+ 488.11560 214.2
[M-H]- 448.14516 210.9
[M+Na-2H]- 470.12711 212.3
[M]+ 449.15189 211.8
[M]- 449.15299 211.8
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