CID 5284205

5beta-cholestane-3alpha,7alpha,12alpha,24,25,26-hexol

Structural Information

Molecular Formula
C27H48O6
SMILES
C[C@H](CCC(C(C)(CO)O)O)[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/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,19)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22?,23+,24+,25+,26?,27-/m1/s1
InChIKey
BUVRTWKYVCCTJS-XZDMGHEHSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-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
1
Annotation Hits

0
References

0
Patents

468.3451 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.35238 218.4
[M+Na]+ 491.33432 217.7
[M-H]- 467.33782 213.0
[M+NH4]+ 486.37892 231.2
[M+K]+ 507.30826 213.1
[M+H-H2O]+ 451.34236 216.0
[M+HCOO]- 513.34330 212.7
[M+CH3COO]- 527.35895 229.8
[M+Na-2H]- 489.31977 213.0
[M]+ 468.34455 209.9
[M]- 468.34565 209.9
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.