CID 44260091

Lmpk12113393

Structural Information

Molecular Formula
C18H12O7
SMILES
COC1=CC(=C2C(=C1)OC3=C(C2=O)OCC4=C3C=CC5=C4OCO5)O
InChI
InChI=1S/C18H12O7/c1-21-8-4-11(19)14-13(5-8)25-17-9-2-3-12-16(24-7-23-12)10(9)6-22-18(17)15(14)20/h2-5,19H,6-7H2,1H3
InChIKey
XLJLYVFWFVRDFG-UHFFFAOYSA-N
Compound name
16-hydroxy-18-methoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),15,17,19-heptaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

68
Patents

340.0583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06558 170.0
[M+Na]+ 363.04752 181.5
[M-H]- 339.05102 179.8
[M+NH4]+ 358.09212 183.6
[M+K]+ 379.02146 182.6
[M+H-H2O]+ 323.05556 163.9
[M+HCOO]- 385.05650 184.1
[M+CH3COO]- 399.07215 182.7
[M+Na-2H]- 361.03297 178.3
[M]+ 340.05775 178.3
[M]- 340.05885 178.3
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