CID 217749

39562-68-0

Structural Information

Molecular Formula
C23H31NO6
SMILES
CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC)C(=O)OCC)C)C
InChI
InChI=1S/C23H31NO6/c1-6-12-28-13-14-30-23(26)20-16(4)24-15(3)19(22(25)29-7-2)21(20)17-10-8-9-11-18(17)27-5/h8-11,21,24H,6-7,12-14H2,1-5H3
InChIKey
BVVZHXFSJBTFEX-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-(2-propoxyethyl) 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

417.21515 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22243 201.3
[M+Na]+ 440.20437 206.3
[M-H]- 416.20787 204.8
[M+NH4]+ 435.24897 209.8
[M+K]+ 456.17831 203.6
[M+H-H2O]+ 400.21241 191.7
[M+HCOO]- 462.21335 217.8
[M+CH3COO]- 476.22900 226.7
[M+Na-2H]- 438.18982 197.8
[M]+ 417.21460 208.5
[M]- 417.21570 208.5
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