CID 176120

(3a-alpha,4-beta,9-beta,9a-alpha)-3a,4,9,9a-tetrahydro-4,9-epoxynaphtho(2,3-c)furan-1,3-dione

Structural Information

Molecular Formula
C12H8O4
SMILES
C1=CC=C2[C@H]3[C@@H]4[C@H]([C@@H](C2=C1)O3)C(=O)OC4=O
InChI
InChI=1S/C12H8O4/c13-11-7-8(12(14)16-11)10-6-4-2-1-3-5(6)9(7)15-10/h1-4,7-10H/t7-,8+,9-,10+
InChIKey
CJPSIBAIMIKXCI-YNFQOJQRSA-N
Compound name
(1R,8S,9R,13S)-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.04225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04953 140.9
[M+Na]+ 239.03147 152.0
[M-H]- 215.03497 148.2
[M+NH4]+ 234.07607 166.1
[M+K]+ 255.00541 150.9
[M+H-H2O]+ 199.03951 139.6
[M+HCOO]- 261.04045 160.8
[M+CH3COO]- 275.05610 156.0
[M+Na-2H]- 237.01692 145.4
[M]+ 216.04170 145.4
[M]- 216.04280 145.4
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.