CID 129009773

Cholestan-6-one, (5alpha)-

Structural Information

Molecular Formula
C27H46O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2CC(=O)[C@@H]4[C@@]3(CCCC4)C)C
InChI
InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23?,24-,26-,27-/m1/s1
InChIKey
WSSZZUWWCXSGKJ-HLPYXSQMSA-N
Compound name
(5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.35486 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.36214 204.8
[M+Na]+ 409.34408 211.8
[M+NH4]+ 404.38868 216.9
[M+K]+ 425.31802 201.4
[M-H]- 385.34758 207.5
[M+Na-2H]- 407.32953 204.7
[M]+ 386.35431 206.7
[M]- 386.35541 206.7
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.