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]+ 406.270036 202.0
[M+Na]+ 428.251978 203.5
[M-H]- 404.255484 205.2
[M+NH4]+ 423.296583 211.0
[M+K]+ 444.225918 200.0
[M+H-H2O]+ 388.260020 192.2
[M+HCOO]- 450.260961 213.0
[M+CH3COO]- 464.276611 220.8
[M+Na-2H]- 426.237426 192.7
[M]+ 405.26221142 199.9
[M]- 405.26330858 199.9
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.