CID 16077252

3,5-pyridinedicarboxylic acid, 4-[3-(3-chloro-2-hydroxypropoxy)phenyl]-1,4-dihydro-2,6-dimethyl-, diethyl ester

Structural Information

Molecular Formula
C22H28ClNO6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)OCC(CCl)O)C(=O)OCC)C)C
InChI
InChI=1S/C22H28ClNO6/c1-5-28-21(26)18-13(3)24-14(4)19(22(27)29-6-2)20(18)15-8-7-9-17(10-15)30-12-16(25)11-23/h7-10,16,20,24-25H,5-6,11-12H2,1-4H3
InChIKey
XIUJHTHUJGCGDK-UHFFFAOYSA-N
Compound name
diethyl 4-[3-(3-chloro-2-hydroxypropoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.16052 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16780 200.3
[M+Na]+ 460.14974 205.9
[M-H]- 436.15324 202.8
[M+NH4]+ 455.19434 208.3
[M+K]+ 476.12368 201.7
[M+H-H2O]+ 420.15778 192.6
[M+HCOO]- 482.15872 210.5
[M+CH3COO]- 496.17437 226.0
[M+Na-2H]- 458.13519 195.7
[M]+ 437.15997 207.2
[M]- 437.16107 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.