CID 481208

2-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-4-phenyl-2,3,4-trihydroisoquinolin-1-one

Structural Information

Molecular Formula
C31H36N2O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3CC(C4=CC=CC=C4C3=O)C5=CC=CC=C5)O
InChI
InChI=1S/C31H36N2O5S/c1-38-26-15-17-27(18-16-26)39(36,37)33(19-23-9-5-6-10-23)21-25(34)20-32-22-30(24-11-3-2-4-12-24)28-13-7-8-14-29(28)31(32)35/h2-4,7-8,11-18,23,25,30,34H,5-6,9-10,19-22H2,1H3
InChIKey
AXAOPFLTROTOGO-UHFFFAOYSA-N
Compound name
N-(cyclopentylmethyl)-N-[2-hydroxy-3-(1-oxo-4-phenyl-3,4-dihydroisoquinolin-2-yl)propyl]-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2345 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.24178 230.0
[M+Na]+ 571.22372 230.7
[M-H]- 547.22722 240.0
[M+NH4]+ 566.26832 234.7
[M+K]+ 587.19766 226.1
[M+H-H2O]+ 531.23176 219.6
[M+HCOO]- 593.23270 238.5
[M+CH3COO]- 607.24835 249.4
[M+Na-2H]- 569.20917 227.0
[M]+ 548.23395 230.4
[M]- 548.23505 230.4
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.