CID 5279693

Ethyl 4-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]benzimidazol-2-yl]amino]butanoate

Structural Information

Molecular Formula
C20H24N4O3
SMILES
CCOC(=O)CCCNC1=NC2=CC=CC=C2N1CC3=C(C=CC(=N3)C)O
InChI
InChI=1S/C20H24N4O3/c1-3-27-19(26)9-6-12-21-20-23-15-7-4-5-8-17(15)24(20)13-16-18(25)11-10-14(2)22-16/h4-5,7-8,10-11,25H,3,6,9,12-13H2,1-2H3,(H,21,23)
InChIKey
KSLLPTZJWBBKHS-UHFFFAOYSA-N
Compound name
ethyl 4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]benzimidazol-2-yl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.18484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19212 189.2
[M+Na]+ 391.17406 197.2
[M-H]- 367.17756 192.2
[M+NH4]+ 386.21866 199.5
[M+K]+ 407.14800 191.6
[M+H-H2O]+ 351.18210 178.9
[M+HCOO]- 413.18304 208.7
[M+CH3COO]- 427.19869 218.0
[M+Na-2H]- 389.15951 191.6
[M]+ 368.18429 194.6
[M]- 368.18539 194.6
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.