CID 5279732

Schembl1495287

Structural Information

Molecular Formula
C25H33N5O2
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CC(=O)C(C)C)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C25H33N5O2/c1-16(2)23(32)15-29-12-10-19(11-13-29)27-25-28-24-17(3)6-5-7-21(24)30(25)14-20-22(31)9-8-18(4)26-20/h5-9,16,19,31H,10-15H2,1-4H3,(H,27,28)
InChIKey
ABTHQRVCYXYVOP-UHFFFAOYSA-N
Compound name
1-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

435.26343 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.27071 210.6
[M+Na]+ 458.25265 216.0
[M-H]- 434.25615 214.7
[M+NH4]+ 453.29725 216.3
[M+K]+ 474.22659 209.1
[M+H-H2O]+ 418.26069 198.8
[M+HCOO]- 480.26163 222.6
[M+CH3COO]- 494.27728 216.8
[M+Na-2H]- 456.23810 207.2
[M]+ 435.26288 210.3
[M]- 435.26398 210.3
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.