CID 46878488

(22s,24r)-22-hydroxy-5alpha-ergostan-3-one

Structural Information

Molecular Formula
C28H48O2
SMILES
C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O)C(C)C
InChI
InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1
InChIKey
XGIZPVUTLMXXTK-VNSZYHACSA-N
Compound name
(5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-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
3
Annotation Hits

1
References

0
Patents

416.36542 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.372696 211.6
[M+Na]+ 439.354638 210.7
[M-H]- 415.358144 212.2
[M+NH4]+ 434.399243 229.4
[M+K]+ 455.328578 205.5
[M+H-H2O]+ 399.362680 205.9
[M+HCOO]- 461.363621 212.2
[M+CH3COO]- 475.379271 231.9
[M+Na-2H]- 437.340086 202.4
[M]+ 416.36487142 202.9
[M]- 416.36596858 202.9
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.