CID 21119233

17-beta-hydroxy-4,5-secooestrane-3,5-dione

Structural Information

Molecular Formula
C18H28O3
SMILES
CC(=O)CC[C@@H]1[C@H]2CC[C@]3([C@H]([C@@H]2CCC1=O)CC[C@@H]3O)C
InChI
InChI=1S/C18H28O3/c1-11(19)3-4-14-12-9-10-18(2)15(6-8-17(18)21)13(12)5-7-16(14)20/h12-15,17,21H,3-10H2,1-2H3/t12-,13+,14+,15-,17-,18-/m0/s1
InChIKey
IUVFRVBMKOCTCP-LYBAARLVSA-N
Compound name
(3S,3aS,5aS,6R,9aR,9bS)-3-hydroxy-3a-methyl-6-(3-oxobutyl)-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.20386 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.211136 172.1
[M+Na]+ 315.193078 176.5
[M-H]- 291.196584 174.4
[M+NH4]+ 310.237683 192.8
[M+K]+ 331.167018 172.1
[M+H-H2O]+ 275.201120 167.2
[M+HCOO]- 337.202061 183.4
[M+CH3COO]- 351.217711 202.8
[M+Na-2H]- 313.178526 170.1
[M]+ 292.20331142 166.9
[M]- 292.20440858 166.9
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.