CID 5279736

1-piperidineacetic acid, 4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methyl-1h-benzimidazol-2-yl]amino]-, ethyl ester

Structural Information

Molecular Formula
C24H31N5O3
SMILES
CCOC(=O)CN1CCC(CC1)NC2=NC3=C(C=CC=C3N2CC4=C(C=CC(=N4)C)O)C
InChI
InChI=1S/C24H31N5O3/c1-4-32-22(31)15-28-12-10-18(11-13-28)26-24-27-23-16(2)6-5-7-20(23)29(24)14-19-21(30)9-8-17(3)25-19/h5-9,18,30H,4,10-15H2,1-3H3,(H,26,27)
InChIKey
ZSNJVWLZIZKXLQ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.24268 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.24996 209.4
[M+Na]+ 460.23190 215.4
[M-H]- 436.23540 213.6
[M+NH4]+ 455.27650 215.1
[M+K]+ 476.20584 208.8
[M+H-H2O]+ 420.23994 197.3
[M+HCOO]- 482.24088 222.9
[M+CH3COO]- 496.25653 216.0
[M+Na-2H]- 458.21735 207.6
[M]+ 437.24213 210.5
[M]- 437.24323 210.5
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.