CID 14421

1402-68-2

Structural Information

Molecular Formula
C17H12O7
SMILES
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1
InChI
InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
InChIKey
XWIYFDMXXLINPU-UHFFFAOYSA-N
Compound name
11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7822
References

19515
Patents

328.0583 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06558 165.1
[M+Na]+ 351.04752 176.6
[M-H]- 327.05102 176.0
[M+NH4]+ 346.09212 181.6
[M+K]+ 367.02146 177.7
[M+H-H2O]+ 311.05556 161.8
[M+HCOO]- 373.05650 180.6
[M+CH3COO]- 387.07215 178.7
[M+Na-2H]- 349.03297 170.8
[M]+ 328.05775 173.5
[M]- 328.05885 173.5
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