CID 146170940

Atrochrysone carboxylate

Structural Information

Molecular Formula
C16H14O7
SMILES
CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1C(=O)O)O)O)O)O
InChI
InChI=1S/C16H14O7/c1-16(23)5-7-2-6-3-8(17)4-9(18)10(6)13(19)11(7)14(20)12(16)15(21)22/h2-4,12,17-19,23H,5H2,1H3,(H,21,22)
InChIKey
VKCGEUGXAZNCKN-UHFFFAOYSA-N
Compound name
3,6,8,9-tetrahydroxy-3-methyl-1-oxo-2,4-dihydroanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.07394 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 166.9
[M+Na]+ 341.06316 176.4
[M-H]- 317.06666 166.8
[M+NH4]+ 336.10776 182.6
[M+K]+ 357.03710 172.6
[M+H-H2O]+ 301.07120 162.3
[M+HCOO]- 363.07214 178.4
[M+CH3COO]- 377.08779 200.5
[M+Na-2H]- 339.04861 169.8
[M]+ 318.07339 166.6
[M]- 318.07449 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.