CID 244873

Nsc56169

Structural Information

Molecular Formula
C22H28N2O8
SMILES
CCOC(=O)C(=CNC1=CC(=CC=C1)NC=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C22H28N2O8/c1-5-29-19(25)17(20(26)30-6-2)13-23-15-10-9-11-16(12-15)24-14-18(21(27)31-7-3)22(28)32-8-4/h9-14,23-24H,5-8H2,1-4H3
InChIKey
HFDSGFHFBSTABU-UHFFFAOYSA-N
Compound name
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.18457 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19185 205.9
[M+Na]+ 471.17379 206.4
[M-H]- 447.17729 207.8
[M+NH4]+ 466.21839 216.1
[M+K]+ 487.14773 206.5
[M+H-H2O]+ 431.18183 196.8
[M+HCOO]- 493.18277 211.8
[M+CH3COO]- 507.19842 234.8
[M+Na-2H]- 469.15924 201.1
[M]+ 448.18402 212.3
[M]- 448.18512 212.3
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.