CID 44145735

Cholest-8-ene-3,15-diol

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(C)C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,23-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,23-,24+,25-,26+,27-/m1/s1
InChIKey
VEMUQVCEZWKJCR-ITGUWCBGSA-N
Compound name
(3S,5S,10S,13R,14R,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.3498 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 205.9
[M+Na]+ 425.33902 212.6
[M+NH4]+ 420.38362 217.1
[M+K]+ 441.31296 203.4
[M-H]- 401.34252 207.6
[M+Na-2H]- 423.32447 205.2
[M]+ 402.34925 207.4
[M]- 402.35035 207.4
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.