CID 54736520

Octoketide 4b

Structural Information

Molecular Formula
C16H14O7
SMILES
CC1=CC(=CC2=C1C(=O)CC(O2)(CC3=CC(=CC(=O)O3)O)O)O
InChI
InChI=1S/C16H14O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-5,17-18,21H,6-7H2,1H3
InChIKey
PCNFFWATXFRKOF-UHFFFAOYSA-N
Compound name
2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-5-methyl-3H-chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

27
Patents

318.07394 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 167.9
[M+Na]+ 341.06316 178.2
[M-H]- 317.06666 174.3
[M+NH4]+ 336.10776 181.0
[M+K]+ 357.03710 177.1
[M+H-H2O]+ 301.07120 161.1
[M+HCOO]- 363.07214 183.6
[M+CH3COO]- 377.08779 201.1
[M+Na-2H]- 339.04861 173.8
[M]+ 318.07339 171.2
[M]- 318.07449 171.2
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

patents stripe