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]+ 384.19178 191.9
[M+Na]+ 406.17372 199.1
[M-H]- 382.17722 195.4
[M+NH4]+ 401.21832 200.1
[M+K]+ 422.14766 192.7
[M+H-H2O]+ 366.18176 182.0
[M+HCOO]- 428.18270 204.0
[M+CH3COO]- 442.19835 199.7
[M+Na-2H]- 404.15917 190.2
[M]+ 383.18395 190.3
[M]- 383.18505 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.