CID 101592396

Ns00117093

Structural Information

Molecular Formula
C19H19NO6
SMILES
CCOC(=O)C1=C(C(=C(N=C1C)C)C(=O)OC)C2=C3C(=CC=C2)OCO3
InChI
InChI=1S/C19H19NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8H,5,9H2,1-4H3
InChIKey
JSUCRNLHBXXKQA-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-methyl 4-(1,3-benzodioxol-4-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.12125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12853 182.7
[M+Na]+ 380.11047 191.5
[M-H]- 356.11397 191.2
[M+NH4]+ 375.15507 194.6
[M+K]+ 396.08441 191.7
[M+H-H2O]+ 340.11851 175.1
[M+HCOO]- 402.11945 200.8
[M+CH3COO]- 416.13510 215.5
[M+Na-2H]- 378.09592 183.4
[M]+ 357.12070 191.2
[M]- 357.12180 191.2
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.