CID 5279660

Chembl243551

Structural Information

Molecular Formula
C19H24N4O3
SMILES
CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NCC(CO)O)C)C
InChI
InChI=1S/C19H24N4O3/c1-11-6-12(2)18-16(7-11)23(19(22-18)20-8-14(25)10-24)9-15-17(26)5-4-13(3)21-15/h4-7,14,24-26H,8-10H2,1-3H3,(H,20,22)
InChIKey
AFCZGDIJYWCRGW-UHFFFAOYSA-N
Compound name
3-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-2-yl]amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

356.18484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19212 187.1
[M+Na]+ 379.17406 196.2
[M-H]- 355.17756 188.5
[M+NH4]+ 374.21866 197.2
[M+K]+ 395.14800 190.0
[M+H-H2O]+ 339.18210 178.3
[M+HCOO]- 401.18304 203.7
[M+CH3COO]- 415.19869 214.8
[M+Na-2H]- 377.15951 187.8
[M]+ 356.18429 190.4
[M]- 356.18539 190.4
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