CID 171117819

Niuxixinsterone a

Structural Information

Molecular Formula
C34H50O9
SMILES
C[C@@H](C[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)C(C)(C)O
InChI
InChI=1S/C34H50O9/c1-18(30(2,3)39)13-28-33(6,43-29(42-28)26-8-7-19(17-35)41-26)27-10-12-34(40)21-14-23(36)22-15-24(37)25(38)16-31(22,4)20(21)9-11-32(27,34)5/h7-8,14,18,20,22,24-25,27-29,35,37-40H,9-13,15-17H2,1-6H3/t18-,20-,22-,24+,25-,27-,28+,29+,31+,32+,33+,34+/m0/s1
InChIKey
KPCQTDWWMAPJKX-BBEXEBBRSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R,4R,5R)-5-[(2S)-3-hydroxy-2,3-dimethylbutyl]-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

602.34546 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35274 237.5
[M+Na]+ 625.33468 240.4
[M-H]- 601.33818 243.6
[M+NH4]+ 620.37928 249.0
[M+K]+ 641.30862 239.8
[M+H-H2O]+ 585.34272 238.0
[M+HCOO]- 647.34366 233.0
[M+CH3COO]- 661.35931 254.8
[M+Na-2H]- 623.32013 233.9
[M]+ 602.34491 237.9
[M]- 602.34601 237.9
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.