CID 39050

41958-50-3

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]+ 294.22164 174.4
[M+Na]+ 316.20358 181.6
[M-H]- 292.20708 180.3
[M+NH4]+ 311.24818 190.1
[M+K]+ 332.17752 176.1
[M+H-H2O]+ 276.21162 166.0
[M+HCOO]- 338.21256 190.3
[M+CH3COO]- 352.22821 208.3
[M+Na-2H]- 314.18903 177.6
[M]+ 293.21381 173.2
[M]- 293.21491 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.