CID 5491730

5-hydroxybowdichione

Structural Information

Molecular Formula
C16H10O7
SMILES
COC1=CC(=O)C(=CC1=O)C2=COC3=CC(=CC(=C3C2=O)O)O
InChI
InChI=1S/C16H10O7/c1-22-13-5-10(18)8(4-11(13)19)9-6-23-14-3-7(17)2-12(20)15(14)16(9)21/h2-6,17,20H,1H3
InChIKey
XTAGXYXCZYACHC-UHFFFAOYSA-N
Compound name
2-(5,7-dihydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

314.04266 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04994 163.9
[M+Na]+ 337.03188 175.4
[M-H]- 313.03538 171.4
[M+NH4]+ 332.07648 177.3
[M+K]+ 353.00582 173.3
[M+H-H2O]+ 297.03992 156.4
[M+HCOO]- 359.04086 183.6
[M+CH3COO]- 373.05651 203.5
[M+Na-2H]- 335.01733 168.5
[M]+ 314.04211 168.9
[M]- 314.04321 168.9
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