CID 5284275

5beta-cholestane-3alpha,24,25-triol

Structural Information

Molecular Formula
C27H48O3
SMILES
C[C@H](CCC(C(C)(C)O)O)[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/C27H48O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1
InChIKey
DEZLYZBLMUAYLV-AYFKJPLJSA-N
Compound name
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

420.36035 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.36763 211.9
[M+Na]+ 443.34957 211.3
[M-H]- 419.35307 210.1
[M+NH4]+ 438.39417 228.5
[M+K]+ 459.32351 205.7
[M+H-H2O]+ 403.35761 207.4
[M+HCOO]- 465.35855 210.3
[M+CH3COO]- 479.37420 226.1
[M+Na-2H]- 441.33502 206.6
[M]+ 420.35980 202.7
[M]- 420.36090 202.7
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