CID 193321

5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol

Structural Information

Molecular Formula
C27H48O4
SMILES
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
XJZGNVBLVFOSKJ-XZULNKEGSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

34
Patents

436.35526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 211.1
[M+Na]+ 459.34448 215.0
[M+NH4]+ 454.38908 220.2
[M+K]+ 475.31842 208.0
[M-H]- 435.34798 210.4
[M+Na-2H]- 457.32993 207.6
[M]+ 436.35471 211.2
[M]- 436.35581 211.2
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