CID 216399

94266-03-2

Structural Information

Molecular Formula
C17H27NO4
SMILES
CCC1C(=C(NC(=C1C(=O)OC(C)(C)C)C)C)C(=O)OCC
InChI
InChI=1S/C17H27NO4/c1-8-12-13(15(19)21-9-2)10(3)18-11(4)14(12)16(20)22-17(5,6)7/h12,18H,8-9H2,1-7H3
InChIKey
USGTYZQEEZQSHH-UHFFFAOYSA-N
Compound name
5-O-tert-butyl 3-O-ethyl 4-ethyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.194 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.201276 173.8
[M+Na]+ 332.183218 180.5
[M-H]- 308.186724 174.8
[M+NH4]+ 327.227823 187.6
[M+K]+ 348.157158 178.7
[M+H-H2O]+ 292.191260 167.7
[M+HCOO]- 354.192201 189.2
[M+CH3COO]- 368.207851 207.3
[M+Na-2H]- 330.168666 172.5
[M]+ 309.19345142 177.9
[M]- 309.19454858 177.9
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.