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]+ 401.37778 207.8
[M+Na]+ 423.35972 209.2
[M-H]- 399.36322 210.1
[M+NH4]+ 418.40432 229.1
[M+K]+ 439.33366 202.9
[M+H-H2O]+ 383.36776 200.7
[M+HCOO]- 445.36870 211.8
[M+CH3COO]- 459.38435 229.9
[M+Na-2H]- 421.34517 201.7
[M]+ 400.36995 200.8
[M]- 400.37105 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.