CID 156021732

Ilyoresorcy a

Structural Information

Molecular Formula
C20H25ClO6
SMILES
C[C@@H]1C/C=C/CCCC[C@@H](CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O
InChI
InChI=1S/C20H25ClO6/c1-12-7-5-3-2-4-6-8-13(22)9-14(23)10-15-18(20(26)27-12)16(24)11-17(25)19(15)21/h3,5,11-13,22,24-25H,2,4,6-10H2,1H3/b5-3+/t12-,13+/m1/s1
InChIKey
HFWXCJKSHYWBSP-CBSYICTRSA-N
Compound name
(4R,6E,12S)-17-chloro-12,18,20-trihydroxy-4-methyl-3-oxabicyclo[14.4.0]icosa-1(16),6,17,19-tetraene-2,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.13397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.14125 190.1
[M+Na]+ 419.12319 197.2
[M-H]- 395.12669 190.9
[M+NH4]+ 414.16779 197.7
[M+K]+ 435.09713 193.5
[M+H-H2O]+ 379.13123 188.9
[M+HCOO]- 441.13217 196.4
[M+CH3COO]- 455.14782 207.2
[M+Na-2H]- 417.10864 187.5
[M]+ 396.13342 185.8
[M]- 396.13452 185.8
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.