CID 3058022

74406-00-1

Structural Information

Molecular Formula
C21H25N3O4
SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC(C4=CC(=C(C=C4)O)CO)O
InChI
InChI=1S/C21H25N3O4/c25-13-15-11-14(5-6-19(15)26)20(27)12-23-9-7-16(8-10-23)24-18-4-2-1-3-17(18)22-21(24)28/h1-6,11,16,20,25-27H,7-10,12-13H2,(H,22,28)
InChIKey
ZNIVFVODEGPHQE-UHFFFAOYSA-N
Compound name
3-[1-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1845 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19178 190.8
[M+Na]+ 406.17372 196.6
[M-H]- 382.17722 192.6
[M+NH4]+ 401.21832 198.0
[M+K]+ 422.14766 189.4
[M+H-H2O]+ 366.18176 181.0
[M+HCOO]- 428.18270 201.4
[M+CH3COO]- 442.19835 197.6
[M+Na-2H]- 404.15917 189.6
[M]+ 383.18395 187.0
[M]- 383.18505 187.0
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.