CID 6447106

Brn 1185951

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]+ 417.16564 200.9
[M+Na]+ 439.14758 205.6
[M-H]- 415.15108 205.6
[M+NH4]+ 434.19218 208.9
[M+K]+ 455.12152 198.4
[M+H-H2O]+ 399.15562 197.3
[M+HCOO]- 461.15656 219.1
[M+CH3COO]- 475.17221 216.7
[M+Na-2H]- 437.13303 199.2
[M]+ 416.15781 204.0
[M]- 416.15891 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.