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

literature stripe

Patent stripe

patents stripe