CID 11144580

6-deoxoteasterone

Structural Information

Molecular Formula
C28H50O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1
InChIKey
WPHVOXMMNSLJSF-GUOPQYDVSA-N
Compound name
(2S,3R,4R,5S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

108
Patents

434.376 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.38328 215.5
[M+Na]+ 457.36522 213.1
[M-H]- 433.36872 213.2
[M+NH4]+ 452.40982 231.1
[M+K]+ 473.33916 208.6
[M+H-H2O]+ 417.37326 211.1
[M+HCOO]- 479.37420 212.0
[M+CH3COO]- 493.38985 231.3
[M+Na-2H]- 455.35067 205.0
[M]+ 434.37545 205.1
[M]- 434.37655 205.1
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

patents stripe