CID 73242223

3,4,17-trihydroxy-9,10-seco-androsta-1,3,5(10)-triene-9-one

Structural Information

Molecular Formula
C19H26O4
SMILES
CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)O
InChI
InChI=1S/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13-,14-,17-,19-/m0/s1
InChIKey
XRMKFJVUFYGENU-IPQUUHLSSA-N
Compound name
(1S,3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-1-hydroxy-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

318.1831 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 175.8
[M+Na]+ 341.17232 182.6
[M-H]- 317.17582 179.4
[M+NH4]+ 336.21692 193.7
[M+K]+ 357.14626 177.3
[M+H-H2O]+ 301.18036 170.8
[M+HCOO]- 363.18130 189.5
[M+CH3COO]- 377.19695 203.1
[M+Na-2H]- 339.15777 174.1
[M]+ 318.18255 172.8
[M]- 318.18365 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.