CID 360837

2,3-epoxysesamone

Structural Information

Molecular Formula
C15H14O5
SMILES
CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C
InChI
InChI=1S/C15H14O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,14,16-17H,6H2,1-2H3
InChIKey
TWESJUCJKWFWQV-UHFFFAOYSA-N
Compound name
3,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

274.08414 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 159.3
[M+Na]+ 297.07336 171.1
[M-H]- 273.07686 164.3
[M+NH4]+ 292.11796 172.9
[M+K]+ 313.04730 167.4
[M+H-H2O]+ 257.08140 154.7
[M+HCOO]- 319.08234 174.4
[M+CH3COO]- 333.09799 199.6
[M+Na-2H]- 295.05881 164.3
[M]+ 274.08359 165.2
[M]- 274.08469 165.2
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