CID 165362926

Cis-beta-zearalenol

Structural Information

Molecular Formula
C17H22O5
SMILES
C[C@H]1CCC[C@H](CC/C=C\C2=C(C(=CC(=C2)O)O)C(=O)O1)O
InChI
InChI=1S/C17H22O5/c1-11-5-4-8-13(18)7-3-2-6-12-9-14(19)10-15(20)16(12)17(21)22-11/h2,6,9-11,13,18-20H,3-5,7-8H2,1H3/b6-2-/t11-,13-/m0/s1
InChIKey
PYOFWVMTAHTTQA-LWRMGCCSSA-N
Compound name
(4S,8R,11Z)-8,15,17-trihydroxy-4-methyl-3-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

306.14673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 169.0
[M+Na]+ 329.13595 175.3
[M-H]- 305.13945 168.7
[M+NH4]+ 324.18055 179.3
[M+K]+ 345.10989 173.3
[M+H-H2O]+ 289.14399 166.7
[M+HCOO]- 351.14493 181.8
[M+CH3COO]- 365.16058 193.1
[M+Na-2H]- 327.12140 169.8
[M]+ 306.14618 163.2
[M]- 306.14728 163.2
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.