CID 3050671

Ammonium, (m-(1,4-dihydro-3,5-diethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)triethyl-, iodide

Structural Information

Molecular Formula
C25H37N2O4
SMILES
CC[N+](CC)(CC)C1=CC=CC(=C1)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC
InChI
InChI=1S/C25H36N2O4/c1-8-27(9-2,10-3)20-15-13-14-19(16-20)23-21(24(28)30-11-4)17(6)26-18(7)22(23)25(29)31-12-5/h13-16,23H,8-12H2,1-7H3/p+1
InChIKey
IQYACKWTJWOHKU-UHFFFAOYSA-O
Compound name
[3-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.27533 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.28261 208.0
[M+Na]+ 452.26455 212.2
[M-H]- 428.26805 213.0
[M+NH4]+ 447.30915 216.6
[M+K]+ 468.23849 203.1
[M+H-H2O]+ 412.27259 201.5
[M+HCOO]- 474.27353 223.9
[M+CH3COO]- 488.28918 228.7
[M+Na-2H]- 450.25000 207.9
[M]+ 429.27478 211.8
[M]- 429.27588 211.8
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.