CID 15542699

6alpha-hydroxycastasterone

Structural Information

Molecular Formula
C28H50O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)O)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
InChIKey
CVXIEYXJQSRIAC-KLUYZAHOSA-N
Compound name
(2R,3S,5S,6S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,6-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

25
Patents

466.3658 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.37308 219.0
[M+Na]+ 489.35502 217.2
[M-H]- 465.35852 214.6
[M+NH4]+ 484.39962 232.3
[M+K]+ 505.32896 213.5
[M+H-H2O]+ 449.36306 216.4
[M+HCOO]- 511.36400 212.7
[M+CH3COO]- 525.37965 234.7
[M+Na-2H]- 487.34047 208.0
[M]+ 466.36525 209.4
[M]- 466.36635 209.4
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

patents stripe