CID 22296124

Chembl465799

Structural Information

Molecular Formula
C17H14O6
SMILES
COC1=C(C=C2[C@H]3[C@@H](COC2=C1)C4=CC5=C(C=C4O3)OCO5)O
InChI
InChI=1S/C17H14O6/c1-19-14-4-12-9(2-11(14)18)17-10(6-20-12)8-3-15-16(22-7-21-15)5-13(8)23-17/h2-5,10,17-18H,6-7H2,1H3/t10-,17-/m0/s1
InChIKey
GDUBLLYLIZLLNX-BTDLBPIBSA-N
Compound name
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.07904 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.086316 163.5
[M+Na]+ 337.068258 173.5
[M-H]- 313.071764 172.7
[M+NH4]+ 332.112863 179.9
[M+K]+ 353.042198 174.2
[M+H-H2O]+ 297.076300 160.2
[M+HCOO]- 359.077241 177.2
[M+CH3COO]- 373.092891 176.3
[M+Na-2H]- 335.053706 169.2
[M]+ 314.07849142 169.8
[M]- 314.07958858 169.8
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.