CID 156582410

Asperergoster a

Structural Information

Molecular Formula
C28H40O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1C[C@@H](C2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3C[C@H]([C@]12C)O)C)O
InChI
InChI=1S/C28H40O4/c1-16(7-8-17(2)26(3,4)32)21-14-23(30)25-20-10-9-18-13-19(29)11-12-27(18,5)22(20)15-24(31)28(21,25)6/h7-10,13,16-17,21-24,30-32H,11-12,14-15H2,1-6H3/b8-7+/t16-,17+,21-,22+,23+,24-,27+,28+/m1/s1
InChIKey
RDZXYBLXIRJYJG-LSJGDYQFSA-N
Compound name
(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.29266 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.29994 211.8
[M+Na]+ 463.28188 215.8
[M-H]- 439.28538 212.1
[M+NH4]+ 458.32648 228.2
[M+K]+ 479.25582 209.7
[M+H-H2O]+ 423.28992 207.6
[M+HCOO]- 485.29086 214.8
[M+CH3COO]- 499.30651 230.6
[M+Na-2H]- 461.26733 208.4
[M]+ 440.29211 208.3
[M]- 440.29321 208.3
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

No patent data available for this compound.