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]+ 319.190376 175.8
[M+Na]+ 341.172318 182.6
[M-H]- 317.175824 179.4
[M+NH4]+ 336.216923 193.7
[M+K]+ 357.146258 177.3
[M+H-H2O]+ 301.180360 170.8
[M+HCOO]- 363.181301 189.5
[M+CH3COO]- 377.196951 203.1
[M+Na-2H]- 339.157766 174.1
[M]+ 318.18255142 172.8
[M]- 318.18364858 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.