CID 4411704

Schembl9123056

Structural Information

Molecular Formula
C20H24N2O7
SMILES
CCOCN1C(=C(C(C(=C1C)C(=O)OCC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O)C
InChI
InChI=1S/C20H24N2O7/c1-5-28-11-21-12(3)16(19(23)24)18(17(13(21)4)20(25)29-6-2)14-8-7-9-15(10-14)22(26)27/h7-10,18H,5-6,11H2,1-4H3,(H,23,24)
InChIKey
QGMIHHWHFXKWNT-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

404.15836 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.165636 193.3
[M+Na]+ 427.147578 198.6
[M-H]- 403.151084 197.6
[M+NH4]+ 422.192183 201.4
[M+K]+ 443.121518 192.3
[M+H-H2O]+ 387.155620 188.9
[M+HCOO]- 449.156561 211.6
[M+CH3COO]- 463.172211 218.6
[M+Na-2H]- 425.133026 192.9
[M]+ 404.15781142 196.9
[M]- 404.15890858 196.9
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