CID 1352577

324577-15-3

Structural Information

Molecular Formula
C29H27NO5
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=CC=C2)C3=CC=C(C=C3)O)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C29H27NO5/c1-19-25(28(32)34-17-21-9-5-3-6-10-21)27(23-13-15-24(31)16-14-23)26(20(2)30-19)29(33)35-18-22-11-7-4-8-12-22/h3-16,27,30-31H,17-18H2,1-2H3
InChIKey
AYUVJQFYWNTUNE-UHFFFAOYSA-N
Compound name
dibenzyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.18893 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.19621 215.9
[M+Na]+ 492.17815 219.8
[M-H]- 468.18165 223.9
[M+NH4]+ 487.22275 219.8
[M+K]+ 508.15209 213.9
[M+H-H2O]+ 452.18619 203.5
[M+HCOO]- 514.18713 230.6
[M+CH3COO]- 528.20278 232.5
[M+Na-2H]- 490.16360 213.2
[M]+ 469.18838 215.8
[M]- 469.18948 215.8
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.