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

6
Patents

404.15836 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16564 193.3
[M+Na]+ 427.14758 198.6
[M-H]- 403.15108 197.6
[M+NH4]+ 422.19218 201.4
[M+K]+ 443.12152 192.3
[M+H-H2O]+ 387.15562 188.9
[M+HCOO]- 449.15656 211.6
[M+CH3COO]- 463.17221 218.6
[M+Na-2H]- 425.13303 192.9
[M]+ 404.15781 196.9
[M]- 404.15891 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