CID 9979325

20s-hydroxy-5-alpha-cholestane-3,16-dione

Structural Information

Molecular Formula
C27H44O3
SMILES
CC(C)CCC[C@@](C)([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h17-18,20-22,24,30H,6-16H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1
InChIKey
RJXRRUHNMZQRFL-LVXDJYSUSA-N
Compound name
(5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

416.32904 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 208.4
[M+Na]+ 439.31826 210.3
[M-H]- 415.32176 209.8
[M+NH4]+ 434.36286 226.7
[M+K]+ 455.29220 204.4
[M+H-H2O]+ 399.32630 203.1
[M+HCOO]- 461.32724 211.3
[M+CH3COO]- 475.34289 229.5
[M+Na-2H]- 437.30371 204.4
[M]+ 416.32849 202.3
[M]- 416.32959 202.3
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

patents stripe