CID 15108350

26-hydroxycholest-4-en-3-one

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
CXUORUGFOXGJNY-XVENTEFESA-N
Compound name
(8S,9S,10R,13R,14S,17R)-17-[(2R)-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

3
References

112
Patents

400.33414 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 207.1
[M+Na]+ 423.32336 208.2
[M-H]- 399.32686 208.4
[M+NH4]+ 418.36796 225.8
[M+K]+ 439.29730 201.8
[M+H-H2O]+ 383.33140 200.4
[M+HCOO]- 445.33234 211.7
[M+CH3COO]- 459.34799 226.7
[M+Na-2H]- 421.30881 201.4
[M]+ 400.33359 200.7
[M]- 400.33469 200.7
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

No patent data available for this compound.