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 176.5
[M+Na]+ 330.18282 184.8
[M-H]- 306.18632 182.8
[M+NH4]+ 325.22742 191.8
[M+K]+ 346.15676 179.4
[M+H-H2O]+ 290.19086 168.2
[M+HCOO]- 352.19180 192.7
[M+CH3COO]- 366.20745 210.8
[M+Na-2H]- 328.16827 179.1
[M]+ 307.19305 176.4
[M]- 307.19415 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.