CID 5279715

Schembl1495344

Structural Information

Molecular Formula
C25H33N5O3
SMILES
CCOC(=O)CCN1CCC(CC1)NC2=NC3=C(C=CC=C3N2CC4=C(C=CC(=N4)C)O)C
InChI
InChI=1S/C25H33N5O3/c1-4-33-23(32)12-15-29-13-10-19(11-14-29)27-25-28-24-17(2)6-5-7-21(24)30(25)16-20-22(31)9-8-18(3)26-20/h5-9,19,31H,4,10-16H2,1-3H3,(H,27,28)
InChIKey
HHFAQOUILGFFTQ-UHFFFAOYSA-N
Compound name
ethyl 3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

451.25833 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.26561 213.6
[M+Na]+ 474.24755 219.1
[M-H]- 450.25105 217.5
[M+NH4]+ 469.29215 218.6
[M+K]+ 490.22149 212.3
[M+H-H2O]+ 434.25559 201.3
[M+HCOO]- 496.25653 226.7
[M+CH3COO]- 510.27218 235.2
[M+Na-2H]- 472.23300 211.3
[M]+ 451.25778 215.0
[M]- 451.25888 215.0
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.