CID 5275918

(11r)-15,17-dihydroxy-11-methyl-7-tetrahydropyran-2-yloxy-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

Structural Information

Molecular Formula
C23H34O6
SMILES
C[C@@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)OC3CCCCO3
InChI
InChI=1S/C23H34O6/c1-16-8-7-11-19(29-21-12-5-6-13-27-21)10-4-2-3-9-17-14-18(24)15-20(25)22(17)23(26)28-16/h14-16,19,21,24-25H,2-13H2,1H3/t16-,19?,21?/m1/s1
InChIKey
WQPRZXGOTNLXGI-YLZJTPGZSA-N
Compound name
(4R)-16,18-dihydroxy-4-methyl-8-(oxan-2-yloxy)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.23553 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24281 196.0
[M+Na]+ 429.22475 197.1
[M-H]- 405.22825 198.8
[M+NH4]+ 424.26935 200.3
[M+K]+ 445.19869 196.7
[M+H-H2O]+ 389.23279 191.7
[M+HCOO]- 451.23373 202.5
[M+CH3COO]- 465.24938 212.9
[M+Na-2H]- 427.21020 193.3
[M]+ 406.23498 186.6
[M]- 406.23608 186.6
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.