CID 5279721

2-[[2-[[1-(2-imidazol-1-ylethyl)-4-piperidyl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol

Structural Information

Molecular Formula
C25H31N7O
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCN4C=CN=C4)CC5=C(C=CC(=N5)C)O
InChI
InChI=1S/C25H31N7O/c1-18-4-3-5-22-24(18)29-25(32(22)16-21-23(33)7-6-19(2)27-21)28-20-8-11-30(12-9-20)14-15-31-13-10-26-17-31/h3-7,10,13,17,20,33H,8-9,11-12,14-16H2,1-2H3,(H,28,29)
InChIKey
DBWMHXFAKCXSPV-UHFFFAOYSA-N
Compound name
2-[[2-[[1-(2-imidazol-1-ylethyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.259 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.26628 209.5
[M+Na]+ 468.24822 216.5
[M-H]- 444.25172 215.1
[M+NH4]+ 463.29282 213.8
[M+K]+ 484.22216 207.6
[M+H-H2O]+ 428.25626 196.2
[M+HCOO]- 490.25720 222.5
[M+CH3COO]- 504.27285 215.8
[M+Na-2H]- 466.23367 206.9
[M]+ 445.25845 209.0
[M]- 445.25955 209.0
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.