CID 52931320

24-ketocholestanol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

402.3498 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 208.0
[M+Na]+ 425.33902 207.8
[M-H]- 401.34252 208.8
[M+NH4]+ 420.38362 226.4
[M+K]+ 441.31296 202.1
[M+H-H2O]+ 385.34706 201.8
[M+HCOO]- 447.34800 210.0
[M+CH3COO]- 461.36365 228.1
[M+Na-2H]- 423.32447 200.2
[M]+ 402.34925 199.5
[M]- 402.35035 199.5
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.