CID 102059807

Paulitin

Structural Information

Molecular Formula
C15H16O5
SMILES
C[C@@]12CC[C@@H]3[C@H]([C@]4([C@@]1(O2)C=CC(=O)O4)C)OC(=O)C3=C
InChI
InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13+,14-,15+/m0/s1
InChIKey
BJGUCDBGXVWUIY-KPHXCBFCSA-N
Compound name
(1R,3R,6S,10R,11S)-3,11-dimethyl-7-methylidene-2,9,12-trioxatetracyclo[9.4.0.01,3.06,10]pentadec-14-ene-8,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09976 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 152.6
[M+Na]+ 299.088978 162.5
[M-H]- 275.092484 162.8
[M+NH4]+ 294.133583 168.8
[M+K]+ 315.062918 164.8
[M+H-H2O]+ 259.097020 149.4
[M+HCOO]- 321.097961 164.2
[M+CH3COO]- 335.113611 164.9
[M+Na-2H]- 297.074426 160.3
[M]+ 276.09921142 156.0
[M]- 276.10030858 156.0
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.