CID 46878488

22s-hydroxy-5alpha-campestan-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
4
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]+ 417.37270 211.6
[M+Na]+ 439.35464 210.7
[M-H]- 415.35814 212.2
[M+NH4]+ 434.39924 229.4
[M+K]+ 455.32858 205.5
[M+H-H2O]+ 399.36268 205.9
[M+HCOO]- 461.36362 212.2
[M+CH3COO]- 475.37927 231.9
[M+Na-2H]- 437.34009 202.4
[M]+ 416.36487 202.9
[M]- 416.36597 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.