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 215.5
[M+Na]+ 471.34448 214.2
[M-H]- 447.34798 213.6
[M+NH4]+ 466.38908 230.7
[M+K]+ 487.31842 210.0
[M+H-H2O]+ 431.35252 211.8
[M+HCOO]- 493.35346 212.4
[M+CH3COO]- 507.36911 234.3
[M+Na-2H]- 469.32993 205.2
[M]+ 448.35471 206.5
[M]- 448.35581 206.5
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.