CID 6447852

Schembl9832271

Structural Information

Molecular Formula
C23H22N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC/C=C/C2=CC=CO2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C23H22N2O7/c1-14-19(22(26)30-3)21(16-7-4-8-17(13-16)25(28)29)20(15(2)24-14)23(27)32-12-6-10-18-9-5-11-31-18/h4-11,13,21,24H,12H2,1-3H3/b10-6+
InChIKey
HDOAVYJMUWBPSW-UXBLZVDNSA-N
Compound name
5-O-[(E)-3-(furan-2-yl)prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

438.1427 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14998 202.4
[M+Na]+ 461.13192 214.1
[M+NH4]+ 456.17652 205.7
[M+K]+ 477.10586 214.0
[M-H]- 437.13542 206.9
[M+Na-2H]- 459.11737 206.0
[M]+ 438.14215 204.9
[M]- 438.14325 204.9
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

patents stripe