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]+ 415.357076 209.1
[M+Na]+ 437.339018 210.1
[M-H]- 413.342524 211.4
[M+NH4]+ 432.383623 227.9
[M+K]+ 453.312958 204.4
[M+H-H2O]+ 397.347060 202.9
[M+HCOO]- 459.348001 212.4
[M+CH3COO]- 473.363651 233.8
[M+Na-2H]- 435.324466 200.8
[M]+ 414.34925142 202.4
[M]- 414.35034858 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.