CID 198834

3-pyridinepropanol, 3,4,5-trimethoxybenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C18H21NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCC2=CN=CC=C2
InChI
InChI=1S/C18H21NO5/c1-21-15-10-14(11-16(22-2)17(15)23-3)18(20)24-9-5-7-13-6-4-8-19-12-13/h4,6,8,10-12H,5,7,9H2,1-3H3
InChIKey
LIMVJMXLSGXXID-UHFFFAOYSA-N
Compound name
3-pyridin-3-ylpropyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.14197 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.149246 176.8
[M+Na]+ 354.131188 183.9
[M-H]- 330.134694 182.2
[M+NH4]+ 349.175793 189.3
[M+K]+ 370.105128 182.0
[M+H-H2O]+ 314.139230 167.3
[M+HCOO]- 376.140171 198.7
[M+CH3COO]- 390.155821 209.7
[M+Na-2H]- 352.116636 179.6
[M]+ 331.14142142 184.6
[M]- 331.14251858 184.6
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.