CID 454895

Nsc649972

Structural Information

Molecular Formula
C17H14O5
SMILES
COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5
InChI
InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3
InChIKey
YLZYAUCOYZKLMA-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(18),14,16-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

700
Patents

298.08414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 160.2
[M+Na]+ 321.07336 170.0
[M-H]- 297.07686 170.3
[M+NH4]+ 316.11796 177.7
[M+K]+ 337.04730 170.8
[M+H-H2O]+ 281.08140 156.4
[M+HCOO]- 343.08234 175.3
[M+CH3COO]- 357.09799 173.4
[M+Na-2H]- 319.05881 166.5
[M]+ 298.08359 166.2
[M]- 298.08469 166.2
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