CID 11293140

Diethyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C21H27ClN2O5
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OCC)COCCN)C
InChI
InChI=1S/C21H27ClN2O5/c1-4-28-20(25)17-13(3)24-16(12-27-11-10-23)19(21(26)29-5-2)18(17)14-8-6-7-9-15(14)22/h6-9,18,24H,4-5,10-12,23H2,1-3H3
InChIKey
BGGLOZPVAWMSEB-UHFFFAOYSA-N
Compound name
diethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

422.16086 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16814 199.9
[M+Na]+ 445.15008 205.9
[M-H]- 421.15358 203.2
[M+NH4]+ 440.19468 208.7
[M+K]+ 461.12402 201.1
[M+H-H2O]+ 405.15812 191.6
[M+HCOO]- 467.15906 213.0
[M+CH3COO]- 481.17471 227.0
[M+Na-2H]- 443.13553 196.4
[M]+ 422.16031 205.7
[M]- 422.16141 205.7
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

patents stripe