CID 74353347

Pd004485

Structural Information

Molecular Formula
C17H19ClO5
SMILES
C1CCC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)OCCC=CC1
InChI
InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2
InChIKey
YUZYDHRGGDTZLG-UHFFFAOYSA-N
Compound name
15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0921 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09938 173.7
[M+Na]+ 361.08132 181.4
[M-H]- 337.08482 175.0
[M+NH4]+ 356.12592 184.1
[M+K]+ 377.05526 178.0
[M+H-H2O]+ 321.08936 172.1
[M+HCOO]- 383.09030 183.3
[M+CH3COO]- 397.10595 197.3
[M+Na-2H]- 359.06677 174.4
[M]+ 338.09155 170.1
[M]- 338.09265 170.1
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

No patent data available for this compound.