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 197.0
[M+Na]+ 440.15020 203.4
[M-H]- 416.15370 202.8
[M+NH4]+ 435.19480 207.5
[M+K]+ 456.12414 200.0
[M+H-H2O]+ 400.15824 188.7
[M+HCOO]- 462.15918 207.0
[M+CH3COO]- 476.17483 226.2
[M+Na-2H]- 438.13565 196.1
[M]+ 417.16043 202.8
[M]- 417.16153 202.8
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.