CID 85120804

16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-1,15-diol

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=C(C=C2C3C(COC2=C1)(C4=CC5=C(C=C4O3)OCO5)O)O
InChI
InChI=1S/C17H14O7/c1-20-13-4-11-8(2-10(13)18)16-17(19,6-21-11)9-3-14-15(23-7-22-14)5-12(9)24-16/h2-5,16,18-19H,6-7H2,1H3
InChIKey
PAURLKLZDUKKLK-UHFFFAOYSA-N
Compound name
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-1,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07394 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 166.1
[M+Na]+ 353.06316 176.6
[M-H]- 329.06666 174.3
[M+NH4]+ 348.10776 183.1
[M+K]+ 369.03710 177.3
[M+H-H2O]+ 313.07120 162.9
[M+HCOO]- 375.07214 178.3
[M+CH3COO]- 389.08779 178.6
[M+Na-2H]- 351.04861 173.1
[M]+ 330.07339 172.8
[M]- 330.07449 172.8
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.