CID 44257431

Neodunol

Structural Information

Molecular Formula
C17H12O4
SMILES
C1C2C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=C2C=CC(=C5)O
InChI
InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2
InChIKey
UUDOMPYHVUEXEE-UHFFFAOYSA-N
Compound name
7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

280.07355 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.080826 155.3
[M+Na]+ 303.062768 166.8
[M-H]- 279.066274 164.5
[M+NH4]+ 298.107373 174.6
[M+K]+ 319.036708 165.1
[M+H-H2O]+ 263.070810 151.4
[M+HCOO]- 325.071751 172.7
[M+CH3COO]- 339.087401 169.2
[M+Na-2H]- 301.048216 162.7
[M]+ 280.07300142 160.6
[M]- 280.07409858 160.6
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.