CID 162422395

6-dehydro-28-norteasterone

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H](CC(C)C)O)O
InChI
InChI=1S/C27H44O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-22,24-25,30-31H,6-14H2,1-5H3/t16-,18-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
LEBLEEMZTVYEMR-YEDPTYDDSA-N
Compound name
(5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-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
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 208.7
[M+Na]+ 455.31319 212.6
[M+NH4]+ 450.35779 217.7
[M+K]+ 471.28713 206.4
[M-H]- 431.31669 208.0
[M+Na-2H]- 453.29864 205.7
[M]+ 432.32342 208.8
[M]- 432.32452 208.8
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.