CID 44179975

Schembl12648916

Structural Information

Molecular Formula
C20H11NO9
SMILES
C1=CC(=CC=C1N2C(=O)C(=C(C2=O)C3=CC=C(O3)C(=O)O)C4=CC=C(O4)C(=O)O)O
InChI
InChI=1S/C20H11NO9/c22-10-3-1-9(2-4-10)21-17(23)15(11-5-7-13(29-11)19(25)26)16(18(21)24)12-6-8-14(30-12)20(27)28/h1-8,22H,(H,25,26)(H,27,28)
InChIKey
BDBFFNIBSVBRDH-UHFFFAOYSA-N
Compound name
5-[4-(5-carboxyfuran-2-yl)-1-(4-hydroxyphenyl)-2,5-dioxopyrrol-3-yl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

409.0434 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05068 184.5
[M+Na]+ 432.03262 193.5
[M-H]- 408.03612 197.0
[M+NH4]+ 427.07722 193.8
[M+K]+ 448.00656 193.2
[M+H-H2O]+ 392.04066 179.6
[M+HCOO]- 454.04160 204.2
[M+CH3COO]- 468.05725 216.6
[M+Na-2H]- 430.01807 180.4
[M]+ 409.04285 191.0
[M]- 409.04395 191.0
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.