CID 76380930

Ergostane-3,6-dione

Structural Information

Molecular Formula
C28H46O2
SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C
InChI
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-19,21-25H,7-16H2,1-6H3
InChIKey
VETZNBAGZJYCQT-UHFFFAOYSA-N
Compound name
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

414.3498 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 209.1
[M+Na]+ 437.33902 210.1
[M-H]- 413.34252 211.4
[M+NH4]+ 432.38362 227.9
[M+K]+ 453.31296 204.4
[M+H-H2O]+ 397.34706 202.9
[M+HCOO]- 459.34800 212.4
[M+CH3COO]- 473.36365 233.8
[M+Na-2H]- 435.32447 200.8
[M]+ 414.34925 202.4
[M]- 414.35035 202.4
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.