CID 503623

3,12-dihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-17-yl hexopyranoside

Structural Information

Molecular Formula
C36H58O8
SMILES
C[C@H](CCC(=C)C(C)C)[C@]1(CC=C2[C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)OC5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C36H58O8/c1-19(2)20(3)9-10-21(4)36(44-32-31(42)30(41)29(40)25(18-37)43-32)16-13-23-22-11-12-26-33(5,6)27(38)14-15-34(26,7)24(22)17-28(39)35(23,36)8/h13,19,21,25-32,37-42H,3,9-12,14-18H2,1-2,4-8H3/t21-,25-,26+,27+,28-,29-,30+,31+,32?,34-,35-,36+/m1/s1
InChIKey
JJWUKNVFGMFZJI-OGCMLNSDSA-N
Compound name
(3S,4S,5S,6R)-2-[[(3S,5R,10S,12R,13R,17S)-3,12-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.41315 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42043 248.7
[M+Na]+ 641.40237 249.3
[M-H]- 617.40587 247.1
[M+NH4]+ 636.44697 258.1
[M+K]+ 657.37631 247.1
[M+H-H2O]+ 601.41041 245.5
[M+HCOO]- 663.41135 239.6
[M+CH3COO]- 677.42700 262.3
[M+Na-2H]- 639.38782 240.5
[M]+ 618.41260 245.3
[M]- 618.41370 245.3
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.