CID 3058023

74406-01-2

Structural Information

Molecular Formula
C22H25N3O5
SMILES
COC(=O)C1=C(C=CC(=C1)C(CN2CCC(CC2)N3C4=CC=CC=C4NC3=O)O)O
InChI
InChI=1S/C22H25N3O5/c1-30-21(28)16-12-14(6-7-19(16)26)20(27)13-24-10-8-15(9-11-24)25-18-5-3-2-4-17(18)23-22(25)29/h2-7,12,15,20,26-27H,8-11,13H2,1H3,(H,23,29)
InChIKey
NQYRSYDBGGSHBM-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-5-[1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

411.1794 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18668 198.0
[M+Na]+ 434.16862 209.7
[M+NH4]+ 429.21322 202.0
[M+K]+ 450.14256 206.9
[M-H]- 410.17212 199.6
[M+Na-2H]- 432.15407 202.0
[M]+ 411.17885 199.7
[M]- 411.17995 199.7
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

patents stripe