CID 10047655

16beta,20s-dihydroxy-5-alpha-cholestan-3-one

Structural Information

Molecular Formula
C27H46O3
SMILES
CC(C)CCC[C@@](C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O)O
InChI
InChI=1S/C27H46O3/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/h17-18,20-24,29-30H,6-16H2,1-5H3/t18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
JTNSBTTTXGDDMP-RXROTWSNSA-N
Compound name
(5S,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

418.3447 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.2
[M+Na]+ 441.33392 211.4
[M-H]- 417.33742 210.2
[M+NH4]+ 436.37852 227.9
[M+K]+ 457.30786 205.4
[M+H-H2O]+ 401.34196 205.3
[M+HCOO]- 463.34290 211.3
[M+CH3COO]- 477.35855 228.0
[M+Na-2H]- 439.31937 205.9
[M]+ 418.34415 203.1
[M]- 418.34525 203.1
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

patents stripe