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]+ 293.21114 172.1
[M+Na]+ 315.19308 176.5
[M-H]- 291.19658 174.4
[M+NH4]+ 310.23768 192.8
[M+K]+ 331.16702 172.1
[M+H-H2O]+ 275.20112 167.2
[M+HCOO]- 337.20206 183.4
[M+CH3COO]- 351.21771 202.8
[M+Na-2H]- 313.17853 170.1
[M]+ 292.20331 166.9
[M]- 292.20441 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.