CID 12444681

Variolaric acid

Structural Information

Molecular Formula
C16H10O7
SMILES
CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C4C(=C3)COC4=O)O)O
InChI
InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3
InChIKey
LPUOVEFMUOQBFV-UHFFFAOYSA-N
Compound name
5,18-dihydroxy-7-methyl-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-9,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

314.04266 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.049936 163.8
[M+Na]+ 337.031878 174.2
[M-H]- 313.035384 172.5
[M+NH4]+ 332.076483 177.9
[M+K]+ 353.005818 177.6
[M+H-H2O]+ 297.039920 160.9
[M+HCOO]- 359.040861 178.6
[M+CH3COO]- 373.056511 176.3
[M+Na-2H]- 335.017326 169.4
[M]+ 314.04211142 167.1
[M]- 314.04320858 167.1
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