CID 2787099

2,3-bis(benzoyloxy)-4-(2-ethylanilino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C26H23NO7
SMILES
CCC1=CC=CC=C1NC(=O)C(C(C(=O)O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C26H23NO7/c1-2-17-11-9-10-16-20(17)27-23(28)21(33-25(31)18-12-5-3-6-13-18)22(24(29)30)34-26(32)19-14-7-4-8-15-19/h3-16,21-22H,2H2,1H3,(H,27,28)(H,29,30)
InChIKey
FEGRICRXWLLHQI-UHFFFAOYSA-N
Compound name
2,3-dibenzoyloxy-4-(2-ethylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.14746 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.15474 207.8
[M+Na]+ 484.13668 208.0
[M-H]- 460.14018 214.7
[M+NH4]+ 479.18128 212.8
[M+K]+ 500.11062 206.7
[M+H-H2O]+ 444.14472 197.1
[M+HCOO]- 506.14566 224.7
[M+CH3COO]- 520.16131 232.7
[M+Na-2H]- 482.12213 205.0
[M]+ 461.14691 209.1
[M]- 461.14801 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.