CID 5279702

Chembl395241

Structural Information

Molecular Formula
C23H32N6O3S
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCCS(=O)(=O)N)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C23H32N6O3S/c1-16-5-3-6-20-22(16)27-23(29(20)15-19-21(30)8-7-17(2)25-19)26-18-9-12-28(13-10-18)11-4-14-33(24,31)32/h3,5-8,18,30H,4,9-15H2,1-2H3,(H,26,27)(H2,24,31,32)
InChIKey
ZOZLDFWBMGPRCT-UHFFFAOYSA-N
Compound name
3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

472.22565 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.23293 213.8
[M+Na]+ 495.21487 220.5
[M-H]- 471.21837 217.8
[M+NH4]+ 490.25947 218.5
[M+K]+ 511.18881 212.8
[M+H-H2O]+ 455.22291 203.9
[M+HCOO]- 517.22385 223.1
[M+CH3COO]- 531.23950 237.5
[M+Na-2H]- 493.20032 213.5
[M]+ 472.22510 215.1
[M]- 472.22620 215.1
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.