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 218.8
[M+Na]+ 506.10242 227.2
[M-H]- 482.10592 222.6
[M+NH4]+ 501.14702 225.3
[M+K]+ 522.07636 218.9
[M+H-H2O]+ 466.11046 203.2
[M+HCOO]- 528.11140 222.5
[M+CH3COO]- 542.12705 246.9
[M+Na-2H]- 504.08787 221.2
[M]+ 483.11265 217.3
[M]- 483.11375 217.3
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.