CID 171120956

Penicildione c

Structural Information

Molecular Formula
C22H28O5
SMILES
C[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h4-5,9,12,15-16,18,23,26H,6-8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1
InChIKey
JRPKEULLJJEKSA-QDBZYVRYSA-N
Compound name
(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-6,8-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.19366 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.200936 186.7
[M+Na]+ 395.182878 196.1
[M-H]- 371.186384 191.9
[M+NH4]+ 390.227483 204.4
[M+K]+ 411.156818 193.4
[M+H-H2O]+ 355.190920 183.1
[M+HCOO]- 417.191861 191.8
[M+CH3COO]- 431.207511 195.6
[M+Na-2H]- 393.168326 190.2
[M]+ 372.19311142 190.0
[M]- 372.19420858 190.0
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.