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
2
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]+ 358.128526 182.7
[M+Na]+ 380.110468 191.5
[M-H]- 356.113974 191.2
[M+NH4]+ 375.155073 194.6
[M+K]+ 396.084408 191.7
[M+H-H2O]+ 340.118510 175.1
[M+HCOO]- 402.119451 200.8
[M+CH3COO]- 416.135101 215.5
[M+Na-2H]- 378.095916 183.4
[M]+ 357.12070142 191.2
[M]- 357.12179858 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.