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]+ 433.331246 210.4
[M+Na]+ 455.313188 210.4
[M-H]- 431.316694 210.1
[M+NH4]+ 450.357793 226.9
[M+K]+ 471.287128 205.8
[M+H-H2O]+ 415.321230 205.9
[M+HCOO]- 477.322171 210.3
[M+CH3COO]- 491.337821 231.8
[M+Na-2H]- 453.298636 201.9
[M]+ 432.32342142 202.6
[M]- 432.32451858 202.6
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.