CID 210047

Brn 1516547

Structural Information

Molecular Formula
C22H27NO5S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC(=C(C=C3CCN2C(=O)C)OC)OC
InChI
InChI=1S/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3
InChIKey
HJIRDFGPYLYPOB-UHFFFAOYSA-N
Compound name
1-[6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.16098 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16826 196.7
[M+Na]+ 440.15020 208.6
[M+NH4]+ 435.19480 202.4
[M+K]+ 456.12414 201.6
[M-H]- 416.15370 198.6
[M+Na-2H]- 438.13565 201.1
[M]+ 417.16043 199.4
[M]- 417.16153 199.4
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.