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

1
Patents

480.3451 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.35238 219.8
[M+Na]+ 503.33432 218.1
[M-H]- 479.33782 215.4
[M+NH4]+ 498.37892 232.4
[M+K]+ 519.30826 214.7
[M+H-H2O]+ 463.34236 217.3
[M+HCOO]- 525.34330 213.9
[M+CH3COO]- 539.35895 236.4
[M+Na-2H]- 501.31977 209.4
[M]+ 480.34455 211.1
[M]- 480.34565 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.