CID 3076980

Brn 4276990

Structural Information

Molecular Formula
C20H25N3O7
SMILES
CCOCCONC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C
InChI
InChI=1S/C20H25N3O7/c1-5-29-9-10-30-22-19(24)16-12(2)21-13(3)17(20(25)28-4)18(16)14-7-6-8-15(11-14)23(26)27/h6-8,11,18,21H,5,9-10H2,1-4H3,(H,22,24)
InChIKey
BIIFWRNNQIQZJJ-UHFFFAOYSA-N
Compound name
methyl 5-(2-ethoxyethoxycarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.16925 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.17653 197.1
[M+Na]+ 442.15847 200.4
[M-H]- 418.16197 200.9
[M+NH4]+ 437.20307 203.9
[M+K]+ 458.13241 194.2
[M+H-H2O]+ 402.16651 191.9
[M+HCOO]- 464.16745 216.3
[M+CH3COO]- 478.18310 221.8
[M+Na-2H]- 440.14392 197.9
[M]+ 419.16870 199.3
[M]- 419.16980 199.3
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

No patent data available for this compound.