CID 39049

41958-49-0

Structural Information

Molecular Formula
C21H25NO
SMILES
C[C@H]1[C@@H](C2=C(C=CC(=C2)C(C)(C)C)C(=O)N1C)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO/c1-14-19(15-9-7-6-8-10-15)18-13-16(21(2,3)4)11-12-17(18)20(23)22(14)5/h6-14,19H,1-5H3/t14-,19+/m0/s1
InChIKey
AJEOKJMTTSWPJO-IFXJQAMLSA-N
Compound name
(3S,4R)-6-tert-butyl-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1936 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.20088 176.6
[M+Na]+ 330.18282 192.2
[M+NH4]+ 325.22742 185.5
[M+K]+ 346.15676 183.5
[M-H]- 306.18632 181.5
[M+Na-2H]- 328.16827 184.1
[M]+ 307.19305 180.5
[M]- 307.19415 180.5
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.