CID 146134

1,3,5,6-tetrahydroxyandrostan-17-one

Structural Information

Molecular Formula
C19H30O5
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H]([C@@]4([C@@]3([C@@H](C[C@@H](C4)O)O)C)O)O
InChI
InChI=1S/C19H30O5/c1-17-6-5-13-11(12(17)3-4-14(17)21)8-16(23)19(24)9-10(20)7-15(22)18(13,19)2/h10-13,15-16,20,22-24H,3-9H2,1-2H3/t10-,11-,12-,13-,15+,16+,17-,18-,19-/m0/s1
InChIKey
ONHQGXIEYFYVDF-MESRZZFMSA-N
Compound name
(1R,3S,5R,6R,8R,9S,10S,13S,14S)-1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

338.20932 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21660 181.8
[M+Na]+ 361.19854 187.7
[M-H]- 337.20204 181.3
[M+NH4]+ 356.24314 203.6
[M+K]+ 377.17248 182.0
[M+H-H2O]+ 321.20658 178.2
[M+HCOO]- 383.20752 185.6
[M+CH3COO]- 397.22317 204.7
[M+Na-2H]- 359.18399 182.0
[M]+ 338.20877 174.0
[M]- 338.20987 174.0
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