CID 54694371

Calycin

Structural Information

Molecular Formula
C18H10O5
SMILES
C1=CC=C(C=C1)C2=C(/C(=C\3/C4=CC=CC=C4OC3=O)/OC2=O)O
InChI
InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,19H/b16-14+
InChIKey
CGRCGRBHNKRILW-JQIJEIRASA-N
Compound name
(3E)-3-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

406
Patents

306.05283 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06011 165.5
[M+Na]+ 329.04205 175.7
[M-H]- 305.04555 177.7
[M+NH4]+ 324.08665 181.7
[M+K]+ 345.01599 172.9
[M+H-H2O]+ 289.05009 160.4
[M+HCOO]- 351.05103 186.6
[M+CH3COO]- 365.06668 178.9
[M+Na-2H]- 327.02750 167.2
[M]+ 306.05228 167.6
[M]- 306.05338 167.6
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