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
2
Annotation Hits

33
References

738
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

literature stripe

Patent stripe

patents stripe