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
1
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]+ 303.19548 173.1
[M+Na]+ 325.17742 183.7
[M+NH4]+ 320.22202 182.5
[M+K]+ 341.15136 176.9
[M-H]- 301.18092 176.0
[M+Na-2H]- 323.16287 177.3
[M]+ 302.18765 175.4
[M]- 302.18875 175.4
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.