CID 49777381

5-[1-[4-(1-benzyl-2-ethoxy-2-oxo-ethyl)phenyl]-4-(5-carboxy-2-furyl)-2,5-dioxo-pyrrol-3-yl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C31H23NO10
SMILES
CCOC(=O)C(CC1=CC=CC=C1)C2=CC=C(C=C2)N3C(=O)C(=C(C3=O)C4=CC=C(O4)C(=O)O)C5=CC=C(O5)C(=O)O
InChI
InChI=1S/C31H23NO10/c1-2-40-31(39)20(16-17-6-4-3-5-7-17)18-8-10-19(11-9-18)32-27(33)25(21-12-14-23(41-21)29(35)36)26(28(32)34)22-13-15-24(42-22)30(37)38/h3-15,20H,2,16H2,1H3,(H,35,36)(H,37,38)
InChIKey
PBTLBLGPXCVBHO-UHFFFAOYSA-N
Compound name
5-[4-(5-carboxyfuran-2-yl)-1-[4-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)phenyl]-2,5-dioxopyrrol-3-yl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.1322 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.13948 225.9
[M+Na]+ 592.12142 230.2
[M-H]- 568.12492 241.8
[M+NH4]+ 587.16602 228.2
[M+K]+ 608.09536 231.2
[M+H-H2O]+ 552.12946 219.2
[M+HCOO]- 614.13040 242.7
[M+CH3COO]- 628.14605 249.1
[M+Na-2H]- 590.10687 217.0
[M]+ 569.13165 234.3
[M]- 569.13275 234.3
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.