CID 24755529

7alpha,26-dihydroxy-5beta-cholestan-3-one

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
HXGWUGDCIVSGLK-QOXJXTBWSA-N
Compound name
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-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
2
Annotation Hits

0
References

0
Patents

418.3447 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 209.0
[M+Na]+ 441.33392 214.2
[M+NH4]+ 436.37852 219.2
[M+K]+ 457.30786 205.7
[M-H]- 417.33742 209.6
[M+Na-2H]- 439.31937 206.9
[M]+ 418.34415 209.8
[M]- 418.34525 209.8
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.