CID 42604589

Penifulvin a

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@@]12CC(=O)O[C@@H]3[C@@]14[C@@H](CC[C@H]4C(C2)(C)C)C(=O)O3
InChI
InChI=1S/C15H20O4/c1-13(2)7-14(3)6-10(16)18-12-15(14)8(11(17)19-12)4-5-9(13)15/h8-9,12H,4-7H2,1-3H3/t8-,9-,12-,14-,15-/m0/s1
InChIKey
NGAMYGLHRNCUQC-AWPZLMCQSA-N
Compound name
(1R,4S,8R,11S,14S)-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

264.13617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 155.5
[M+Na]+ 287.12539 163.1
[M+NH4]+ 282.16999 168.4
[M+K]+ 303.09933 159.0
[M-H]- 263.12889 158.3
[M+Na-2H]- 285.11084 157.1
[M]+ 264.13562 157.7
[M]- 264.13672 157.7
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

patents stripe