CID 88819

21203-88-3

Structural Information

Molecular Formula
C21H26N2O8
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=C(C=C2[N+](=O)[O-])OC)OC)C(=O)OCC)C)C
InChI
InChI=1S/C21H26N2O8/c1-7-30-20(24)17-11(3)22-12(4)18(21(25)31-8-2)19(17)13-9-15(28-5)16(29-6)10-14(13)23(26)27/h9-10,19,22H,7-8H2,1-6H3
InChIKey
DEVHMZKJIJMPBI-UHFFFAOYSA-N
Compound name
diethyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

434.1689 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17618 200.1
[M+Na]+ 457.15812 205.5
[M-H]- 433.16162 204.6
[M+NH4]+ 452.20272 207.2
[M+K]+ 473.13206 200.0
[M+H-H2O]+ 417.16616 195.5
[M+HCOO]- 479.16710 218.1
[M+CH3COO]- 493.18275 224.5
[M+Na-2H]- 455.14357 198.9
[M]+ 434.16835 205.7
[M]- 434.16945 205.7
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