CID 169408332

(4s)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-n-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Structural Information

Molecular Formula
C23H22ClN5O3S
SMILES
CN(CCC#N)S(=O)(=O)N1C[C@H](C2=C(C1)C=CC(=C2)Cl)C(=O)NC3=CN=CC4=CC=CC=C43
InChI
InChI=1S/C23H22ClN5O3S/c1-28(10-4-9-25)33(31,32)29-14-17-7-8-18(24)11-20(17)21(15-29)23(30)27-22-13-26-12-16-5-2-3-6-19(16)22/h2-3,5-8,11-13,21H,4,10,14-15H2,1H3,(H,27,30)/t21-/m1/s1
InChIKey
JKPQSZQLRZDMOG-OAQYLSRUSA-N
Compound name
(4S)-6-chloro-2-[2-cyanoethyl(methyl)sulfamoyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.1132 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.12048 209.5
[M+Na]+ 506.10242 221.2
[M+NH4]+ 501.14702 212.3
[M+K]+ 522.07636 209.3
[M-H]- 482.10592 205.9
[M+Na-2H]- 504.08787 212.5
[M]+ 483.11265 209.9
[M]- 483.11375 209.9
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.