CID 3052101

3,4-pyridinedicarboxylic acid, 5-(3-(dimethylamino)propoxy)-6-methyl-2-(phenylmethyl)-, diethyl ester, dihydrochloride

Structural Information

Molecular Formula
C24H32N2O5
SMILES
CCOC(=O)C1=C(C(=C(N=C1CC2=CC=CC=C2)C)OCCCN(C)C)C(=O)OCC
InChI
InChI=1S/C24H32N2O5/c1-6-29-23(27)20-19(16-18-12-9-8-10-13-18)25-17(3)22(21(20)24(28)30-7-2)31-15-11-14-26(4)5/h8-10,12-13H,6-7,11,14-16H2,1-5H3
InChIKey
JKTZUBAPTIIRPU-UHFFFAOYSA-N
Compound name
diethyl 2-benzyl-5-[3-(dimethylamino)propoxy]-6-methylpyridine-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

428.2311 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.238376 206.3
[M+Na]+ 451.220318 210.9
[M-H]- 427.223824 212.4
[M+NH4]+ 446.264923 215.2
[M+K]+ 467.194258 209.2
[M+H-H2O]+ 411.228360 195.7
[M+HCOO]- 473.229301 226.8
[M+CH3COO]- 487.244951 236.4
[M+Na-2H]- 449.205766 203.9
[M]+ 428.23055142 215.8
[M]- 428.23164858 215.8
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

patents stripe