CID 172429338

Arnebinol a

Structural Information

Molecular Formula
C16H16O4
SMILES
C/C/1=C/CCC2=C[C@@H](C3=C(C=CC(=C3C1)O)O)OC2=O
InChI
InChI=1S/C16H16O4/c1-9-3-2-4-10-8-14(20-16(10)19)15-11(7-9)12(17)5-6-13(15)18/h3,5-6,8,14,17-18H,2,4,7H2,1H3/b9-3-/t14-/m0/s1
InChIKey
KAVLMOIIQVZTGI-SILGHJDOSA-N
Compound name
(1S,9Z)-3,6-dihydroxy-9-methyl-15-oxatricyclo[11.2.1.02,7]hexadeca-2,4,6,9,13(16)-pentaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 157.0
[M+Na]+ 295.09408 166.4
[M-H]- 271.09758 157.6
[M+NH4]+ 290.13868 173.4
[M+K]+ 311.06802 164.0
[M+H-H2O]+ 255.10212 155.9
[M+HCOO]- 317.10306 173.2
[M+CH3COO]- 331.11871 168.4
[M+Na-2H]- 293.07953 160.7
[M]+ 272.10431 156.3
[M]- 272.10541 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.