CID 3049782

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, bis(2-(1-pyrrolidinyl)ethyl)ester, dihydrochloride

Structural Information

Molecular Formula
C22H35N3O4
SMILES
CC1C(=C(NC(=C1C(=O)OCCN2CCCC2)C)C)C(=O)OCCN3CCCC3
InChI
InChI=1S/C22H35N3O4/c1-16-19(21(26)28-14-12-24-8-4-5-9-24)17(2)23-18(3)20(16)22(27)29-15-13-25-10-6-7-11-25/h16,23H,4-15H2,1-3H3
InChIKey
IBFQCEUDNGHGKJ-UHFFFAOYSA-N
Compound name
bis(2-pyrrolidin-1-ylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.26276 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.27004 201.9
[M+Na]+ 428.25198 208.1
[M+NH4]+ 423.29658 205.5
[M+K]+ 444.22592 207.5
[M-H]- 404.25548 202.0
[M+Na-2H]- 426.23743 202.1
[M]+ 405.26221 202.1
[M]- 405.26331 202.1
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.