CID 618582

(5alpha,14alpha)-14-methylcholestan-3-one

Structural Information

Molecular Formula
C28H48O
SMILES
CC(C)CCCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C
InChI
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-21,23-25H,7-18H2,1-6H3
InChIKey
ZMYBKDLUDWAJSA-UHFFFAOYSA-N
Compound name
10,13,14-trimethyl-17-(6-methylheptan-2-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.3705 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.377776 207.8
[M+Na]+ 423.359718 209.2
[M-H]- 399.363224 210.1
[M+NH4]+ 418.404323 229.1
[M+K]+ 439.333658 202.9
[M+H-H2O]+ 383.367760 200.7
[M+HCOO]- 445.368701 211.8
[M+CH3COO]- 459.384351 229.9
[M+Na-2H]- 421.345166 201.7
[M]+ 400.36995142 200.8
[M]- 400.37104858 200.8
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

No patent data available for this compound.