CID 138977650

Clavilactone a

Structural Information

Molecular Formula
C16H16O5
SMILES
C/C/1=C/CC[C@]23[C@H](O2)[C@@H](C4=C(C=CC(=C4C1)O)O)OC3=O
InChI
InChI=1S/C16H16O5/c1-8-3-2-6-16-14(21-16)13(20-15(16)19)12-9(7-8)10(17)4-5-11(12)18/h3-5,13-14,17-18H,2,6-7H2,1H3/b8-3-/t13-,14-,16-/m1/s1
InChIKey
GSDGOPHOEWBIPI-VSSAEWCTSA-N
Compound name
(1R,4Z,13R,14R)-8,11-dihydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7,9,11-tetraen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.09976 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 154.9
[M+Na]+ 311.08898 166.3
[M-H]- 287.09248 159.4
[M+NH4]+ 306.13358 166.6
[M+K]+ 327.06292 165.6
[M+H-H2O]+ 271.09702 154.4
[M+HCOO]- 333.09796 168.6
[M+CH3COO]- 347.11361 166.6
[M+Na-2H]- 309.07443 160.4
[M]+ 288.09921 158.7
[M]- 288.10031 158.7
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.