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]+ 303.19548 173.0
[M+Na]+ 325.17742 179.5
[M-H]- 301.18092 177.7
[M+NH4]+ 320.22202 192.0
[M+K]+ 341.15136 174.2
[M+H-H2O]+ 285.18546 167.5
[M+HCOO]- 347.18640 188.1
[M+CH3COO]- 361.20205 201.8
[M+Na-2H]- 323.16287 172.0
[M]+ 302.18765 169.9
[M]- 302.18875 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.