CID 53786853

3-oxo-24-ethyl-26-hydroxy-cholest-4-ene

Structural Information

Molecular Formula
C29H48O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)CO
InChI
InChI=1S/C29H48O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17,19-21,24-27,30H,6-16,18H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
DZCPQGCMXCDBKV-XXIXIULKSA-N
Compound name
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

428.36542 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 215.5
[M+Na]+ 451.35464 215.4
[M-H]- 427.35814 216.3
[M+NH4]+ 446.39924 232.9
[M+K]+ 467.32858 209.2
[M+H-H2O]+ 411.36268 208.9
[M+HCOO]- 473.36362 218.2
[M+CH3COO]- 487.37927 233.4
[M+Na-2H]- 449.34009 207.6
[M]+ 428.36487 209.1
[M]- 428.36597 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

literature stripe

Patent stripe

No patent data available for this compound.