CID 90657338

3-oxo-24-ethyl-26-al-cholest-4-ene

Structural Information

Molecular Formula
C29H46O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C=O
InChI
InChI=1S/C29H46O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17-21,24-27H,6-16H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
XHNGAOGTEZRMPZ-XXIXIULKSA-N
Compound name
(3R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.3498 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.35708 213.8
[M+Na]+ 449.33902 214.3
[M-H]- 425.34252 216.0
[M+NH4]+ 444.38362 231.8
[M+K]+ 465.31296 208.3
[M+H-H2O]+ 409.34706 206.8
[M+HCOO]- 471.34800 218.2
[M+CH3COO]- 485.36365 235.0
[M+Na-2H]- 447.32447 206.3
[M]+ 426.34925 208.4
[M]- 426.35035 208.4
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.