CID 5284269

5beta-cholestane-3alpha,12alpha-diol

Structural Information

Molecular Formula
C27H48O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
XXGBPWONQCELLQ-QLSUIZBQSA-N
Compound name
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 209.1
[M+Na]+ 427.35464 209.5
[M-H]- 403.35814 208.9
[M+NH4]+ 422.39924 227.2
[M+K]+ 443.32858 203.1
[M+H-H2O]+ 387.36268 203.3
[M+HCOO]- 449.36362 210.4
[M+CH3COO]- 463.37927 226.9
[M+Na-2H]- 425.34009 201.6
[M]+ 404.36487 200.6
[M]- 404.36597 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe