CID 194473

5beta-cholestane-3alpha,26-diol

Structural Information

Molecular Formula
C27H48O2
SMILES
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18?,19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
DKISDYAXCJJSLZ-RKOYIKFYSA-N
Compound name
(3R,5R,8R,9S,10S,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]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

404.36542 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.37270 209.9
[M+Na]+ 427.35464 209.4
[M-H]- 403.35814 209.3
[M+NH4]+ 422.39924 227.7
[M+K]+ 443.32858 202.9
[M+H-H2O]+ 387.36268 203.6
[M+HCOO]- 449.36362 211.2
[M+CH3COO]- 463.37927 225.5
[M+Na-2H]- 425.34009 202.8
[M]+ 404.36487 201.0
[M]- 404.36597 201.0
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.