CID 2999413

Zeranol

Structural Information

Molecular Formula
C18H26O5
SMILES
C[C@H]1CCC[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
InChI
InChI=1S/C18H26O5/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/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
InChIKey
DWTTZBARDOXEAM-GXTWGEPZSA-N
Compound name
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

614
References

2492
Patents

322.178 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.185276 174.7
[M+Na]+ 345.167218 179.4
[M-H]- 321.170724 174.1
[M+NH4]+ 340.211823 184.1
[M+K]+ 361.141158 177.4
[M+H-H2O]+ 305.175260 172.4
[M+HCOO]- 367.176201 185.3
[M+CH3COO]- 381.191851 195.5
[M+Na-2H]- 343.152666 174.0
[M]+ 322.17745142 166.7
[M]- 322.17854858 166.7
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