CID 3052099

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

Structural Information

Molecular Formula
C22H28N2O5
SMILES
CC1=C(C(=C(C(=N1)CC2=CC=CC=C2)C(=O)OC)C(=O)OC)OCCCN(C)C
InChI
InChI=1S/C22H28N2O5/c1-15-20(29-13-9-12-24(2)3)19(22(26)28-5)18(21(25)27-4)17(23-15)14-16-10-7-6-8-11-16/h6-8,10-11H,9,12-14H2,1-5H3
InChIKey
RDGISWBNYJQRHY-UHFFFAOYSA-N
Compound name
dimethyl 2-benzyl-5-[3-(dimethylamino)propoxy]-6-methylpyridine-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.19983 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20711 197.2
[M+Na]+ 423.18905 202.6
[M-H]- 399.19255 203.7
[M+NH4]+ 418.23365 207.2
[M+K]+ 439.16299 201.4
[M+H-H2O]+ 383.19709 186.9
[M+HCOO]- 445.19803 218.4
[M+CH3COO]- 459.21368 230.7
[M+Na-2H]- 421.17450 195.8
[M]+ 400.19928 206.0
[M]- 400.20038 206.0
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