CID 9953766

Mrs1097

Structural Information

Molecular Formula
C26H27NO4
SMILES
CCOC(=O)C1=C(NC(=C(C1/C=C/C2=CC=CC=C2)C(=O)OCC)C3=CC=CC=C3)C
InChI
InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21,27H,4-5H2,1-3H3/b17-16+
InChIKey
XCXCNPNUEPMYRS-WUKNDPDISA-N
Compound name
diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

26
Patents

417.194 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20128 204.0
[M+Na]+ 440.18322 208.6
[M-H]- 416.18672 210.2
[M+NH4]+ 435.22782 211.6
[M+K]+ 456.15716 202.6
[M+H-H2O]+ 400.19126 193.1
[M+HCOO]- 462.19220 220.4
[M+CH3COO]- 476.20785 224.7
[M+Na-2H]- 438.16867 201.5
[M]+ 417.19345 205.2
[M]- 417.19455 205.2
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

patents stripe