CID 171117820

Niuxixinsterone d

Structural Information

Molecular Formula
C34H50O9
SMILES
CC(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)CO
InChI
InChI=1S/C34H50O9/c1-18(19(2)16-35)12-29-33(5,43-30(42-29)27-7-6-20(17-36)41-27)28-9-11-34(40)22-13-24(37)23-14-25(38)26(39)15-31(23,3)21(22)8-10-32(28,34)4/h6-7,13,18-19,21,23,25-26,28-30,35-36,38-40H,8-12,14-17H2,1-5H3/t18?,19?,21-,23-,25+,26-,28-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
AHEIFNCFHLJJMG-ILWKHNQWSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R,4R,5R)-5-(4-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

1
References

0
Patents

602.34546 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35274 239.2
[M+Na]+ 625.33468 241.5
[M-H]- 601.33818 245.1
[M+NH4]+ 620.37928 250.4
[M+K]+ 641.30862 240.6
[M+H-H2O]+ 585.34272 238.8
[M+HCOO]- 647.34366 235.1
[M+CH3COO]- 661.35931 255.1
[M+Na-2H]- 623.32013 232.1
[M]+ 602.34491 239.2
[M]- 602.34601 239.2
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.