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]+ 373.20094 186.7
[M+Na]+ 395.18288 196.1
[M-H]- 371.18638 191.9
[M+NH4]+ 390.22748 204.4
[M+K]+ 411.15682 193.4
[M+H-H2O]+ 355.19092 183.1
[M+HCOO]- 417.19186 191.8
[M+CH3COO]- 431.20751 195.6
[M+Na-2H]- 393.16833 190.2
[M]+ 372.19311 190.0
[M]- 372.19421 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.