CID 10308439

3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one

Structural Information

Molecular Formula
C19H26O3
SMILES
CC1=C(C=C(C=C1)O)CCC2[C@@H]3CCC([C@]3(CCC2=O)C)O
InChI
InChI=1S/C19H26O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,18,20,22H,4,6-10H2,1-2H3/t15?,16-,18?,19-/m0/s1
InChIKey
KNUPPCXYOSQLJL-JZRYZNKLSA-N
Compound name
(3aS,7aS)-1-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

302.1882 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.195476 173.0
[M+Na]+ 325.177418 179.5
[M-H]- 301.180924 177.7
[M+NH4]+ 320.222023 192.0
[M+K]+ 341.151358 174.2
[M+H-H2O]+ 285.185460 167.5
[M+HCOO]- 347.186401 188.1
[M+CH3COO]- 361.202051 201.8
[M+Na-2H]- 323.162866 172.0
[M]+ 302.18765142 169.9
[M]- 302.18874858 169.9
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.