CID 46926212

26-hydroxycastasterone

Structural Information

Molecular Formula
C28H48O6
SMILES
C[C@@H](C1CCC2[C@@]1(CCC3C2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O
InChI
InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17?,18?,19?,20?,21+,23-,24+,25+,26+,27+,28+/m0/s1
InChIKey
GIHKVCBPOTYEGP-WPXWDAEZSA-N
Compound name
(2R,3S,5S,10R,13S)-2,3-dihydroxy-10,13-dimethyl-17-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

480.3451 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.352376 219.8
[M+Na]+ 503.334318 218.1
[M-H]- 479.337824 215.4
[M+NH4]+ 498.378923 232.4
[M+K]+ 519.308258 214.7
[M+H-H2O]+ 463.342360 217.3
[M+HCOO]- 525.343301 213.9
[M+CH3COO]- 539.358951 236.4
[M+Na-2H]- 501.319766 209.4
[M]+ 480.34455142 211.1
[M]- 480.34564858 211.1
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.