CID 510892

3,5-cyclohexadiene-1,2-dione, 5-[(5r,5as,8as,9r)-5,5a,6,8,8a,9-hexahydro-9-hydroxy-6-oxofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-5-yl]-3-methoxy-

Structural Information

Molecular Formula
C20H16O8
SMILES
COC1=CC(=CC(=O)C1=O)[C@H]2[C@H]3[C@@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
InChI
InChI=1S/C20H16O8/c1-25-15-3-8(2-12(21)19(15)23)16-9-4-13-14(28-7-27-13)5-10(9)18(22)11-6-26-20(24)17(11)16/h2-5,11,16-18,22H,6-7H2,1H3/t11-,16-,17-,18+/m1/s1
InChIKey
XCOKRODRXOWJQI-WAFHWIMBSA-N
Compound name
5-[(5R,5aS,8aS,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-3-methoxycyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.0845 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09178 181.5
[M+Na]+ 407.07372 190.7
[M-H]- 383.07722 192.3
[M+NH4]+ 402.11832 195.2
[M+K]+ 423.04766 190.4
[M+H-H2O]+ 367.08176 177.6
[M+HCOO]- 429.08270 194.5
[M+CH3COO]- 443.09835 192.9
[M+Na-2H]- 405.05917 181.9
[M]+ 384.08395 186.3
[M]- 384.08505 186.3
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.