CID 108003

Zearalanone

Structural Information

Molecular Formula
C18H24O5
SMILES
C[C@H]1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1
InChIKey
APJDQUGPCJRQRJ-LBPRGKRZSA-N
Compound name
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

324
Patents

320.16238 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 172.5
[M+Na]+ 343.15160 177.9
[M-H]- 319.15510 173.3
[M+NH4]+ 338.19620 182.6
[M+K]+ 359.12554 176.1
[M+H-H2O]+ 303.15964 170.1
[M+HCOO]- 365.16058 184.8
[M+CH3COO]- 379.17623 197.0
[M+Na-2H]- 341.13705 172.3
[M]+ 320.16183 165.5
[M]- 320.16293 165.5
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.