CID 9892106

Sq-311

Structural Information

Molecular Formula
C26H22N6O3S
SMILES
CC1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N)C4=CC5=C(C=C4)C=CN=C5N
InChI
InChI=1S/C26H22N6O3S/c1-16-14-23(32(31-16)20-11-8-18-12-13-29-25(27)22(18)15-20)26(33)30-19-9-6-17(7-10-19)21-4-2-3-5-24(21)36(28,34)35/h2-15H,1H3,(H2,27,29)(H,30,33)(H2,28,34,35)
InChIKey
AJHNROHOVIQWOE-UHFFFAOYSA-N
Compound name
2-(1-aminoisoquinolin-7-yl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.1474 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.15468 215.5
[M+Na]+ 521.13662 229.9
[M+NH4]+ 516.18122 220.4
[M+K]+ 537.11056 223.4
[M-H]- 497.14012 223.0
[M+Na-2H]- 519.12207 225.8
[M]+ 498.14685 220.0
[M]- 498.14795 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.