CID 5284273

5beta-cholest-25-ene-3alpha,7alpha-diol

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h18-25,28-29H,1,6-16H2,2-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
OMVIKHXXWJVPNM-TVRYRFOISA-N
Compound name
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3498 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 207.7
[M+Na]+ 425.33902 208.4
[M-H]- 401.34252 207.5
[M+NH4]+ 420.38362 225.8
[M+K]+ 441.31296 201.4
[M+H-H2O]+ 385.34706 202.0
[M+HCOO]- 447.34800 209.2
[M+CH3COO]- 461.36365 226.2
[M+Na-2H]- 423.32447 200.2
[M]+ 402.34925 198.6
[M]- 402.35035 198.6
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.