CID 3058032

((dihydroxy-3,4 phenyl)-2 hydroxy-2) ethyl-1 (methyl-3 oxo-2 benzimidazolinyl-1)-4 piperidine

Structural Information

Molecular Formula
C21H25N3O4
SMILES
CN1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CC(C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C21H25N3O4/c1-22-16-4-2-3-5-17(16)24(21(22)28)15-8-10-23(11-9-15)13-20(27)14-6-7-18(25)19(26)12-14/h2-7,12,15,20,25-27H,8-11,13H2,1H3
InChIKey
WVYBDKXHXCYNPF-UHFFFAOYSA-N
Compound name
1-[1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1845 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.191776 191.9
[M+Na]+ 406.173718 199.1
[M-H]- 382.177224 195.4
[M+NH4]+ 401.218323 200.1
[M+K]+ 422.147658 192.7
[M+H-H2O]+ 366.181760 182.0
[M+HCOO]- 428.182701 204.0
[M+CH3COO]- 442.198351 199.7
[M+Na-2H]- 404.159166 190.2
[M]+ 383.18395142 190.3
[M]- 383.18504858 190.3
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.