CID 39050

Dtxsid90962103

Structural Information

Molecular Formula
C21H27N
SMILES
C[C@H]1C(C2=C(CN1C)C=CC(=C2)C(C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C21H27N/c1-15-20(16-9-7-6-8-10-16)19-13-18(21(2,3)4)12-11-17(19)14-22(15)5/h6-13,15,20H,14H2,1-5H3/t15-,20?/m0/s1
InChIKey
JDTBFWLXSQSTFR-OOJLDXBWSA-N
Compound name
(3S)-6-tert-butyl-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 174.4
[M+Na]+ 316.203578 181.6
[M-H]- 292.207084 180.3
[M+NH4]+ 311.248183 190.1
[M+K]+ 332.177518 176.1
[M+H-H2O]+ 276.211620 166.0
[M+HCOO]- 338.212561 190.3
[M+CH3COO]- 352.228211 208.3
[M+Na-2H]- 314.189026 177.6
[M]+ 293.21381142 173.2
[M]- 293.21490858 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.