CID 11515333

Chembl2205107

Structural Information

Molecular Formula
C18H12O6
SMILES
COC1=CC2=C(C=C1)C(=O)C3=C(O2)C4=CC5=C(C=C4CO3)OCO5
InChI
InChI=1S/C18H12O6/c1-20-10-2-3-11-13(5-10)24-17-12-6-15-14(22-8-23-15)4-9(12)7-21-18(17)16(11)19/h2-6H,7-8H2,1H3
InChIKey
ATUALTMTZGONKR-UHFFFAOYSA-N
Compound name
18-methoxy-5,7,12,21-tetraoxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.0634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07068 166.5
[M+Na]+ 347.05262 177.9
[M-H]- 323.05612 177.1
[M+NH4]+ 342.09722 181.2
[M+K]+ 363.02656 178.8
[M+H-H2O]+ 307.06066 160.1
[M+HCOO]- 369.06160 182.0
[M+CH3COO]- 383.07725 179.6
[M+Na-2H]- 345.03807 175.4
[M]+ 324.06285 174.4
[M]- 324.06395 174.4
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

No patent data available for this compound.