CID 6447106

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(4-(5-nitro-2-furanyl)-1,3-butadienyl)-, diethyl ester

Structural Information

Molecular Formula
C21H24N2O7
SMILES
CCOC(=O)C1=C(NC(=C(C1/C=C/C=C/C2=CC=C(O2)[N+](=O)[O-])C(=O)OCC)C)C
InChI
InChI=1S/C21H24N2O7/c1-5-28-20(24)18-13(3)22-14(4)19(21(25)29-6-2)16(18)10-8-7-9-15-11-12-17(30-15)23(26)27/h7-12,16,22H,5-6H2,1-4H3/b9-7+,10-8+
InChIKey
VHJAGVNLXNKGQO-FIFLTTCUSA-N
Compound name
diethyl 2,6-dimethyl-4-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.15836 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.165636 200.9
[M+Na]+ 439.147578 205.6
[M-H]- 415.151084 205.6
[M+NH4]+ 434.192183 208.9
[M+K]+ 455.121518 198.4
[M+H-H2O]+ 399.155620 197.3
[M+HCOO]- 461.156561 219.1
[M+CH3COO]- 475.172211 216.7
[M+Na-2H]- 437.133026 199.2
[M]+ 416.15781142 204.0
[M]- 416.15890858 204.0
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.