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 210.4
[M+Na]+ 455.31319 210.4
[M-H]- 431.31669 210.1
[M+NH4]+ 450.35779 226.9
[M+K]+ 471.28713 205.8
[M+H-H2O]+ 415.32123 205.9
[M+HCOO]- 477.32217 210.3
[M+CH3COO]- 491.33782 231.8
[M+Na-2H]- 453.29864 201.9
[M]+ 432.32342 202.6
[M]- 432.32452 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.