CID 171120955

Penicildione b

Structural Information

Molecular Formula
C22H30O5
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C
InChI
InChI=1S/C22H30O5/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/h9,12,15-16,18,23,26H,4-8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1
InChIKey
TUIYCBORCUOUBA-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]octadec-6-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.20932 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21660 187.8
[M+Na]+ 397.19854 196.2
[M-H]- 373.20204 192.5
[M+NH4]+ 392.24314 205.2
[M+K]+ 413.17248 193.6
[M+H-H2O]+ 357.20658 184.3
[M+HCOO]- 419.20752 191.4
[M+CH3COO]- 433.22317 196.1
[M+Na-2H]- 395.18399 190.4
[M]+ 374.20877 189.7
[M]- 374.20987 189.7
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.