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]+ 281.08083 155.3
[M+Na]+ 303.06277 166.8
[M-H]- 279.06627 164.5
[M+NH4]+ 298.10737 174.6
[M+K]+ 319.03671 165.1
[M+H-H2O]+ 263.07081 151.4
[M+HCOO]- 325.07175 172.7
[M+CH3COO]- 339.08740 169.2
[M+Na-2H]- 301.04822 162.7
[M]+ 280.07300 160.6
[M]- 280.07410 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.