CID 24779592

Cholestan-6-oxo-3beta,5alpha-diol

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20?,21-,22?,23?,25-,26-,27+/m1/s1
InChIKey
SJZZRXMQSAXCFD-FRAMIZMOSA-N
Compound name
(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

418.3447 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 208.0
[M+Na]+ 441.33392 213.1
[M+NH4]+ 436.37852 219.5
[M+K]+ 457.30786 203.1
[M-H]- 417.33742 208.5
[M+Na-2H]- 439.31937 207.5
[M]+ 418.34415 209.0
[M]- 418.34525 209.0
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

patents stripe