CID 14833616

D24clg31oo

Structural Information

Molecular Formula
C21H30O4
SMILES
C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)CO)O)C)O
InChI
InChI=1S/C21H30O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,14-15,17-18,22,24-25H,4-7,10-11H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
InChIKey
WXBPWNNGZDXSDG-GNIMZFFESA-N
Compound name
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-2-(hydroxymethyl)-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 184.0
[M+Na]+ 369.203638 191.6
[M-H]- 345.207144 185.5
[M+NH4]+ 364.248243 206.5
[M+K]+ 385.177578 185.2
[M+H-H2O]+ 329.211680 179.4
[M+HCOO]- 391.212621 191.6
[M+CH3COO]- 405.228271 192.7
[M+Na-2H]- 367.189086 185.0
[M]+ 346.21387142 179.8
[M]- 346.21496858 179.8
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.