CID 44257497

Neorauteen

Structural Information

Molecular Formula
C17H10O4
SMILES
C1C2=C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=C2C=CC(=C5)O
InChI
InChI=1S/C17H10O4/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/h1-7,18H,8H2
InChIKey
KCCUSAGBTAEBAW-UHFFFAOYSA-N
Compound name
7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,14(19),15,17-octaen-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.05792 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06520 154.2
[M+Na]+ 301.04714 167.8
[M-H]- 277.05064 164.3
[M+NH4]+ 296.09174 173.9
[M+K]+ 317.02108 166.0
[M+H-H2O]+ 261.05518 150.4
[M+HCOO]- 323.05612 174.5
[M+CH3COO]- 337.07177 169.2
[M+Na-2H]- 299.03259 163.4
[M]+ 278.05737 162.4
[M]- 278.05847 162.4
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.