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]+ 387.362136 205.1
[M+Na]+ 409.344078 205.7
[M-H]- 385.347584 207.3
[M+NH4]+ 404.388683 224.9
[M+K]+ 425.318018 199.4
[M+H-H2O]+ 369.352120 197.9
[M+HCOO]- 431.353061 209.4
[M+CH3COO]- 445.368711 227.4
[M+Na-2H]- 407.329526 198.3
[M]+ 386.35431142 197.3
[M]- 386.35540858 197.3
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.