CID 71438153

Gyrocyanin

Structural Information

Molecular Formula
C17H12O5
SMILES
C1=CC(=CC=C1C2C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H12O5/c18-11-5-1-9(2-6-11)13-15(20)14(17(22)16(13)21)10-3-7-12(19)8-4-10/h1-8,13,18-19,22H
InChIKey
DIFAFZFNMSLGGN-UHFFFAOYSA-N
Compound name
4-hydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

296.06848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07576 163.6
[M+Na]+ 319.05770 173.2
[M-H]- 295.06120 171.1
[M+NH4]+ 314.10230 178.9
[M+K]+ 335.03164 168.0
[M+H-H2O]+ 279.06574 157.0
[M+HCOO]- 341.06668 184.4
[M+CH3COO]- 355.08233 196.4
[M+Na-2H]- 317.04315 163.7
[M]+ 296.06793 163.2
[M]- 296.06903 163.2
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.