CID 283138

Mls002920403

Structural Information

Molecular Formula
C16H12O6
SMILES
CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O
InChI
InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3
InChIKey
XUWPJKDMEZSVTP-UHFFFAOYSA-N
Compound name
4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

10441
Patents

300.0634 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 160.9
[M+Na]+ 323.05262 171.5
[M-H]- 299.05612 168.0
[M+NH4]+ 318.09722 178.2
[M+K]+ 339.02656 169.6
[M+H-H2O]+ 283.06066 156.0
[M+HCOO]- 345.06160 175.4
[M+CH3COO]- 359.07725 173.5
[M+Na-2H]- 321.03807 164.9
[M]+ 300.06285 163.5
[M]- 300.06395 163.5
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