CID 73169882

Schembl21068074

Structural Information

Molecular Formula
C18H21ClO5
SMILES
C1CCC=CCCOC(=O)C2=C(CC(=O)CC1)C(=C(C=C2O)O)Cl
InChI
InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2
InChIKey
VZTAZMSAAIUZJV-UHFFFAOYSA-N
Compound name
16-chloro-17,19-dihydroxy-3-oxabicyclo[13.4.0]nonadeca-1(15),6,16,18-tetraene-2,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.10776 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11504 178.2
[M+Na]+ 375.09698 185.2
[M-H]- 351.10048 179.5
[M+NH4]+ 370.14158 187.8
[M+K]+ 391.07092 181.7
[M+H-H2O]+ 335.10502 176.5
[M+HCOO]- 397.10596 187.0
[M+CH3COO]- 411.12161 199.3
[M+Na-2H]- 373.08243 178.2
[M]+ 352.10721 173.7
[M]- 352.10831 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe