CID 21593949

Ascocorynin

Structural Information

Molecular Formula
C18H12O5
SMILES
C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C18H12O5/c19-12-8-6-11(7-9-12)14-17(22)15(20)13(16(21)18(14)23)10-4-2-1-3-5-10/h1-9,19-20,23H
InChIKey
PNTORJXTFRBTDZ-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3-(4-hydroxyphenyl)-6-phenylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.06848 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07576 167.7
[M+Na]+ 331.05770 177.0
[M-H]- 307.06120 174.9
[M+NH4]+ 326.10230 180.5
[M+K]+ 347.03164 171.7
[M+H-H2O]+ 291.06574 159.8
[M+HCOO]- 353.06668 187.3
[M+CH3COO]- 367.08233 199.8
[M+Na-2H]- 329.04315 169.6
[M]+ 308.06793 166.8
[M]- 308.06903 166.8
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.