CID 169408342

(4s)-6-chloro-n-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Structural Information

Molecular Formula
C23H21ClN4O5S
SMILES
CNC(=O)CN1C[C@H](C2=C(C1=O)C=CC(=C2)Cl)C(=O)NC3=C4C=CC(=CC4=CN=C3)S(=O)(=O)C
InChI
InChI=1S/C23H21ClN4O5S/c1-25-21(29)12-28-11-19(18-8-14(24)3-5-17(18)23(28)31)22(30)27-20-10-26-9-13-7-15(34(2,32)33)4-6-16(13)20/h3-10,19H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t19-/m1/s1
InChIKey
WWUGNTBTHKNOGA-LJQANCHMSA-N
Compound name
(4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.09213 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.09941 212.0
[M+Na]+ 523.08135 218.9
[M-H]- 499.08485 217.3
[M+NH4]+ 518.12595 218.5
[M+K]+ 539.05529 213.2
[M+H-H2O]+ 483.08939 203.4
[M+HCOO]- 545.09033 217.7
[M+CH3COO]- 559.10598 243.2
[M+Na-2H]- 521.06680 215.3
[M]+ 500.09158 217.3
[M]- 500.09268 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.