CID 5284256

5beta-cholestane-3alpha,7alpha,12alpha,22-tetrol

Structural Information

Molecular Formula
C27H48O4
SMILES
C[C@@H]([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)C(CCC(C)C)O
InChI
InChI=1S/C27H48O4/c1-15(2)6-9-22(29)16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,22?,23+,24-,25-,26-,27+/m0/s1
InChIKey
MLULULTZNSKKMF-GYXDSTCHSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-3-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
1
Annotation Hits

0
References

0
Patents

436.35526 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 213.7
[M+Na]+ 459.34448 213.6
[M-H]- 435.34798 211.0
[M+NH4]+ 454.38908 229.2
[M+K]+ 475.31842 208.3
[M+H-H2O]+ 419.35252 209.8
[M+HCOO]- 481.35346 211.2
[M+CH3COO]- 495.36911 229.4
[M+Na-2H]- 457.32993 205.0
[M]+ 436.35471 205.0
[M]- 436.35581 205.0
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

No patent data available for this compound.