CID 73154815

Pd004587

Structural Information

Molecular Formula
C16H17ClO5
SMILES
C1CC=CCCOC(=O)C2=C(CC(=O)C1)C(=C(C=C2O)O)Cl
InChI
InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2
InChIKey
AQKZYZQONWDDLS-UHFFFAOYSA-N
Compound name
14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.07645 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08373 169.1
[M+Na]+ 347.06567 177.5
[M-H]- 323.06917 170.4
[M+NH4]+ 342.11027 180.3
[M+K]+ 363.03961 174.2
[M+H-H2O]+ 307.07371 167.7
[M+HCOO]- 369.07465 179.6
[M+CH3COO]- 383.09030 195.3
[M+Na-2H]- 345.05112 170.6
[M]+ 324.07590 166.4
[M]- 324.07700 166.4
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.