CID 171120954

Penicildione a

Structural Information

Molecular Formula
C20H26O3
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2(C1=O)C)C
InChI
InChI=1S/C20H26O3/c1-11-8-15-14-5-4-12-9-13(21)6-7-19(12,3)20(14)16(23-20)10-18(15,2)17(11)22/h9,11,14-16H,4-8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20-/m1/s1
InChIKey
TVYYXYDIDNZNPW-OIWVYXPTSA-N
Compound name
(1S,2S,10S,11S,13R,15S,17S)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-5,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1882 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 175.5
[M+Na]+ 337.17742 185.2
[M-H]- 313.18092 183.1
[M+NH4]+ 332.22202 194.9
[M+K]+ 353.15136 182.0
[M+H-H2O]+ 297.18546 170.0
[M+HCOO]- 359.18640 183.9
[M+CH3COO]- 373.20205 185.8
[M+Na-2H]- 335.16287 178.4
[M]+ 314.18765 176.5
[M]- 314.18875 176.5
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.