CID 56108

Oxodipine

Structural Information

Molecular Formula
C19H21NO6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C3C(=CC=C2)OCO3)C(=O)OC)C)C
InChI
InChI=1S/C19H21NO6/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/h6-8,16,20H,5,9H2,1-4H3
InChIKey
MSOAVHHAZCMHDI-UHFFFAOYSA-N
Compound name
5-O-ethyl 3-O-methyl 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

733
Patents

359.1369 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14418 184.3
[M+Na]+ 382.12612 191.6
[M-H]- 358.12962 190.9
[M+NH4]+ 377.17072 195.3
[M+K]+ 398.10006 191.1
[M+H-H2O]+ 342.13416 177.0
[M+HCOO]- 404.13510 199.4
[M+CH3COO]- 418.15075 213.7
[M+Na-2H]- 380.11157 183.6
[M]+ 359.13635 189.6
[M]- 359.13745 189.6
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.