CID 155518405

Chembl4446827

Structural Information

Molecular Formula
C17H14O6
SMILES
COC1=C(C2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC5=C(C=C4O3)OCO5)O
InChI
InChI=1S/C17H14O6/c1-19-11-3-2-8-16-10(6-20-17(8)15(11)18)9-4-13-14(22-7-21-13)5-12(9)23-16/h2-5,10,16,18H,6-7H2,1H3/t10-,16-/m0/s1
InChIKey
ZMNZBIACDAJCIU-QFYYESIMSA-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(18),14,16-hexaen-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe