CID 5279663

Chembl390678

Structural Information

Molecular Formula
C19H24N4O2
SMILES
CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NCCCO)C)C
InChI
InChI=1S/C19H24N4O2/c1-12-9-13(2)18-16(10-12)23(19(22-18)20-7-4-8-24)11-15-17(25)6-5-14(3)21-15/h5-6,9-10,24-25H,4,7-8,11H2,1-3H3,(H,20,22)
InChIKey
FBVLIQANTZMREL-UHFFFAOYSA-N
Compound name
2-[[2-(3-hydroxypropylamino)-4,6-dimethylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

340.1899 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.197176 184.3
[M+Na]+ 363.179118 194.4
[M-H]- 339.182624 186.8
[M+NH4]+ 358.223723 196.0
[M+K]+ 379.153058 187.6
[M+H-H2O]+ 323.187160 175.1
[M+HCOO]- 385.188101 203.2
[M+CH3COO]- 399.203751 213.7
[M+Na-2H]- 361.164566 186.3
[M]+ 340.18935142 188.5
[M]- 340.19044858 188.5
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

patents stripe