CID 102515138

3-dehydro-6-hydroxyteasterone

Structural Information

Molecular Formula
C28H48O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CCC(=O)C4)C)O)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-26,30-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
VIPVRXUSPSUXNI-XDMMOTQBSA-N
Compound name
(5S,6S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

448.35526 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.36254 212.5
[M+Na]+ 471.34448 215.2
[M+NH4]+ 466.38908 221.2
[M+K]+ 487.31842 210.1
[M-H]- 447.34798 211.3
[M+Na-2H]- 469.32993 208.6
[M]+ 448.35471 212.3
[M]- 448.35581 212.3
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.