CID 5279705

Chembl242886

Structural Information

Molecular Formula
C22H29N5O2
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCO)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C22H29N5O2/c1-15-4-3-5-19-21(15)25-22(24-17-8-10-26(11-9-17)12-13-28)27(19)14-18-20(29)7-6-16(2)23-18/h3-7,17,28-29H,8-14H2,1-2H3,(H,24,25)
InChIKey
VTWANVOPNRMNQE-UHFFFAOYSA-N
Compound name
2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

395.23212 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.23940 198.9
[M+Na]+ 418.22134 205.8
[M-H]- 394.22484 202.0
[M+NH4]+ 413.26594 205.9
[M+K]+ 434.19528 198.0
[M+H-H2O]+ 378.22938 187.4
[M+HCOO]- 440.23032 212.3
[M+CH3COO]- 454.24597 206.0
[M+Na-2H]- 416.20679 198.7
[M]+ 395.23157 197.7
[M]- 395.23267 197.7
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