CID 5279717

Chembl242884

Structural Information

Molecular Formula
C21H27N5O
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)C)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C21H27N5O/c1-14-5-4-6-18-20(14)24-21(23-16-9-11-25(3)12-10-16)26(18)13-17-19(27)8-7-15(2)22-17/h4-8,16,27H,9-13H2,1-3H3,(H,23,24)
InChIKey
KADFCYOYLIDPAM-UHFFFAOYSA-N
Compound name
6-methyl-2-[[4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

365.22156 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.22884 192.5
[M+Na]+ 388.21078 200.6
[M-H]- 364.21428 197.0
[M+NH4]+ 383.25538 201.6
[M+K]+ 404.18472 193.0
[M+H-H2O]+ 348.21882 181.0
[M+HCOO]- 410.21976 207.6
[M+CH3COO]- 424.23541 200.8
[M+Na-2H]- 386.19623 192.9
[M]+ 365.22101 191.4
[M]- 365.22211 191.4
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