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
2
Annotation Hits

15
References

358
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

literature stripe

Patent stripe

patents stripe