CID 4455240

55536-71-5

Structural Information

Molecular Formula
C17H27NO4
SMILES
CC1=C(CC(=C(N1)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H27NO4/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8/h18H,9H2,1-8H3
InChIKey
WSWDAKKWVAVVAI-UHFFFAOYSA-N
Compound name
ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

309.194 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 173.0
[M+Na]+ 332.18322 179.3
[M-H]- 308.18672 174.1
[M+NH4]+ 327.22782 186.8
[M+K]+ 348.15716 178.1
[M+H-H2O]+ 292.19126 167.5
[M+HCOO]- 354.19220 186.9
[M+CH3COO]- 368.20785 205.8
[M+Na-2H]- 330.16867 173.7
[M]+ 309.19345 176.2
[M]- 309.19455 176.2
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

patents stripe