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]+ 308.200876 176.5
[M+Na]+ 330.182818 184.8
[M-H]- 306.186324 182.8
[M+NH4]+ 325.227423 191.8
[M+K]+ 346.156758 179.4
[M+H-H2O]+ 290.190860 168.2
[M+HCOO]- 352.191801 192.7
[M+CH3COO]- 366.207451 210.8
[M+Na-2H]- 328.168266 179.1
[M]+ 307.19305142 176.4
[M]- 307.19414858 176.4
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.