CID 11631061

Chembl381662

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1=C(C(=O)C=CN1[C@H]2CC[C@H](O2)CO)OCC3=CC=CC=C3
InChI
InChI=1S/C18H21NO4/c1-13-18(22-12-14-5-3-2-4-6-14)16(21)9-10-19(13)17-8-7-15(11-20)23-17/h2-6,9-10,15,17,20H,7-8,11-12H2,1H3/t15-,17+/m0/s1
InChIKey
HVOGFZYOQKPAMT-DOTOQJQBSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3-phenylmethoxypyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 172.6
[M+Na]+ 338.13628 179.8
[M-H]- 314.13978 180.6
[M+NH4]+ 333.18088 185.4
[M+K]+ 354.11022 176.7
[M+H-H2O]+ 298.14432 164.0
[M+HCOO]- 360.14526 192.1
[M+CH3COO]- 374.16091 203.0
[M+Na-2H]- 336.12173 173.7
[M]+ 315.14651 174.2
[M]- 315.14761 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.