CID 147106

5beta-cholestane-3alpha,7alpha,26,27-tetrol

Structural Information

Molecular Formula
C27H48O4
SMILES
C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H48O4/c1-17(5-4-6-18(15-28)16-29)21-7-8-22-25-23(10-12-27(21,22)3)26(2)11-9-20(30)13-19(26)14-24(25)31/h17-25,28-31H,4-16H2,1-3H3/t17-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
KWZLHGRUZVXWLT-CFHOJGGSSA-N
Compound name
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-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-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

436.35526 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 214.6
[M+Na]+ 459.34448 213.9
[M-H]- 435.34798 211.5
[M+NH4]+ 454.38908 229.9
[M+K]+ 475.31842 207.8
[M+H-H2O]+ 419.35252 209.7
[M+HCOO]- 481.35346 213.2
[M+CH3COO]- 495.36911 226.9
[M+Na-2H]- 457.32993 207.4
[M]+ 436.35471 206.0
[M]- 436.35581 206.0
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