CID 171117809

Niuxixinsterone c

Structural Information

Molecular Formula
C33H48O9
SMILES
C[C@H](CC[C@@H]1[C@@](O[C@@H](O1)C2=CC=C(O2)CO)(C)[C@H]3CC[C@@]4([C@@]3(CC[C@H]5C4=CC(=O)[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)O)CO
InChI
InChI=1S/C33H48O9/c1-18(16-34)5-8-28-32(4,42-29(41-28)26-7-6-19(17-35)40-26)27-10-12-33(39)21-13-23(36)22-14-24(37)25(38)15-30(22,2)20(21)9-11-31(27,33)3/h6-7,13,18,20,22,24-25,27-29,34-35,37-39H,5,8-12,14-17H2,1-4H3/t18-,20+,22+,24-,25+,27+,28-,29-,30-,31-,32-,33-/m1/s1
InChIKey
OMCKEPCVIFFIFM-DVYRRINYSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R,4R,5R)-5-[(3R)-4-hydroxy-3-methylbutyl]-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.32983 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33711 235.3
[M+Na]+ 611.31905 238.5
[M-H]- 587.32255 241.5
[M+NH4]+ 606.36365 247.2
[M+K]+ 627.29299 236.8
[M+H-H2O]+ 571.32709 234.4
[M+HCOO]- 633.32803 232.6
[M+CH3COO]- 647.34368 239.4
[M+Na-2H]- 609.30450 229.6
[M]+ 588.32928 235.5
[M]- 588.33038 235.5
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.