CID 9547697

(7e)-(1r,3r)-1,3-dihydroxy-19-nor-9,10-seco-5,7-pregnadien-20-one

Structural Information

Molecular Formula
C20H30O3
SMILES
CC(=O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C20H30O3/c1-13(21)18-7-8-19-15(4-3-9-20(18,19)2)6-5-14-10-16(22)12-17(23)11-14/h5-6,16-19,22-23H,3-4,7-12H2,1-2H3/b15-6+/t16-,17-,18-,19+,20-/m1/s1
InChIKey
LFQIIUCENFEIBJ-AFYYASCASA-N
Compound name
1-[(1S,3aS,4E,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 180.9
[M+Na]+ 341.20870 183.5
[M-H]- 317.21220 183.8
[M+NH4]+ 336.25330 198.5
[M+K]+ 357.18264 177.7
[M+H-H2O]+ 301.21674 175.6
[M+HCOO]- 363.21768 190.5
[M+CH3COO]- 377.23333 203.0
[M+Na-2H]- 339.19415 175.9
[M]+ 318.21893 171.1
[M]- 318.22003 171.1
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.