CID 127043825

Chembl3828395

Structural Information

Molecular Formula
C19H26O5
SMILES
C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O
InChI
InChI=1S/C19H26O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,8,11-13,15,20-21H,3,5-7,9-10H2,1-2H3/b8-4+/t13-,15+/m0/s1
InChIKey
JVYBAZCPWDLGCX-LQTBYQGRSA-N
Compound name
(4S,8R,12E)-8,18-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.178 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.18528 176.9
[M+Na]+ 357.16722 182.5
[M-H]- 333.17072 177.8
[M+NH4]+ 352.21182 186.5
[M+K]+ 373.14116 181.0
[M+H-H2O]+ 317.17526 174.0
[M+HCOO]- 379.17620 190.1
[M+CH3COO]- 393.19185 200.3
[M+Na-2H]- 355.15267 177.0
[M]+ 334.17745 172.3
[M]- 334.17855 172.3
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

No patent data available for this compound.