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]+ 384.191776 190.8
[M+Na]+ 406.173718 196.6
[M-H]- 382.177224 192.6
[M+NH4]+ 401.218323 198.0
[M+K]+ 422.147658 189.4
[M+H-H2O]+ 366.181760 181.0
[M+HCOO]- 428.182701 201.4
[M+CH3COO]- 442.198351 197.6
[M+Na-2H]- 404.159166 189.6
[M]+ 383.18395142 187.0
[M]- 383.18504858 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.