CID 25208133

24-ethyl-5alpha-cholest-25-en-3alpha,12alpha,16alpha-triol

Structural Information

Molecular Formula
C29H50O3
SMILES
CCC(CC[C@@H](C)[C@H]1[C@@H](C[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)O)C(=C)C
InChI
InChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3/t18-,19?,20+,21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
FMNHMKJQPJAHCG-HMZQBNBCSA-N
Compound name
(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.376 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 217.9
[M+Na]+ 469.36522 217.7
[M-H]- 445.36872 216.1
[M+NH4]+ 464.40982 233.6
[M+K]+ 485.33916 211.2
[M+H-H2O]+ 429.37326 213.3
[M+HCOO]- 491.37420 216.2
[M+CH3COO]- 505.38985 234.3
[M+Na-2H]- 467.35067 208.1
[M]+ 446.37545 209.1
[M]- 446.37655 209.1
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

No patent data available for this compound.