CID 511013

Jnj-2408068

Structural Information

Molecular Formula
C22H30N6O
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCN)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)
InChIKey
RDQSNNMSDOHAPG-UHFFFAOYSA-N
Compound name
2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

87
Patents

394.2481 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25538 198.8
[M+Na]+ 417.23732 205.6
[M-H]- 393.24082 202.8
[M+NH4]+ 412.28192 206.2
[M+K]+ 433.21126 197.6
[M+H-H2O]+ 377.24536 187.1
[M+HCOO]- 439.24630 214.1
[M+CH3COO]- 453.26195 206.0
[M+Na-2H]- 415.22277 198.9
[M]+ 394.24755 196.6
[M]- 394.24865 196.6
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