CID 9861772

Org-20781

Structural Information

Molecular Formula
C19H27NO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2NC)O)CCC4=CC(=C(C=C34)O)O
InChI
InChI=1S/C19H27NO3/c1-19-6-5-11-12(14(19)9-17(23)18(19)20-2)4-3-10-7-15(21)16(22)8-13(10)11/h7-8,11-12,14,17-18,20-23H,3-6,9H2,1-2H3/t11-,12+,14-,17+,18-,19-/m0/s1
InChIKey
YVBSZXJRJYYVQR-AFKMTKAPSA-N
Compound name
(8R,9S,13S,14S,16R,17R)-13-methyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

317.1991 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 174.5
[M+Na]+ 340.18832 183.5
[M+NH4]+ 335.23292 184.5
[M+K]+ 356.16226 177.3
[M-H]- 316.19182 176.7
[M+Na-2H]- 338.17377 175.4
[M]+ 317.19855 176.3
[M]- 317.19965 176.3
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

patents stripe